1-[4-[6-chloro-2-[(1-cyclopropylpiperidin-4-yl)methylamino]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-2-[2-(diethylamino)ethylamino]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(2-pyridin-2-ylethylamino)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-2-[3-(methoxymethyl)azetidin-1-yl]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

C113H118Cl4F7N25O8 — CID 158380940

IUPAC1-[4-[6-chloro-2-[(1-cyclopropylpiperidin-4-yl)methylamino]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-2-[2-(diethylamino)ethylamino]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(2-pyridin-2-ylethylamino)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-2-[3-(methoxymethyl)azetidin-1-yl]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(N3CC(COC)C3)nc3c(F)c(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2nc(NCC3CCN(C4CC4)CC3)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2nc(NCCN(CC)CC)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2nc(NCCc3ccccn3)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1
InChIInChI=1S/C30H33ClF2N6O2.C28H25ClF2N6O2.C28H29ClFN7O2.C27H31ClF2N6O2/c1-2-24(41)38-12-14-39(15-13-38)29-20-16-21(31)25(26-22(32)4-3-5-23(26)40)27(33)28(20)35-30(36-29)34-17-18-8-10-37(11-9-18)19-6-7-19;1-2-22(39)36-12-14-37(15-13-36)27-18-16-19(29)23(24-20(30)7-5-8-21(24)38)25(31)26(18)34-28(35-27)33-11-9-17-6-3-4-10-32-17;1-4-22(38)35-7-9-36(10-8-35)27-18-11-20(29)24(23-16(2)5-6-21-19(23)12-31-34-21)25(30)26(18)32-28(33-27)37-13-17(14-37)15-39-3;1-4-21(38)35-12-14-36(15-13-35)26-17-16-18(28)22(23-19(29)8-7-9-20(23)37)24(30)25(17)32-27(33-26)31-10-11-34(5-2)6-3/h2-5,16,18-19,40H,1,6-15,17H2,(H,34,35,36);2-8,10,16,38H,1,9,11-15H2,(H,33,34,35);4-6,11-12,17H,1,7-10,13-15H2,2-3H3,(H,31,34);4,7-9,16,37H,1,5-6,10-15H2,2-3H3,(H,31,32,33)
InChIKeyGVTXGXPKVNUDGA-UHFFFAOYSA-N
MW2229.15 g/mol
LogP18.59
Rot. Bonds29

About 1-[4-[6-chloro-2-[(1-cyclopropylpiperidin-4-yl)methylamino]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-2-[2-(diethylamino)ethylamino]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(2-pyridin-2-ylethylamino)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-2-[3-(methoxymethyl)azetidin-1-yl]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[6-chloro-2-[(1-cyclopropylpiperidin-4-yl)methylamino]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-2-[2-(diethylamino)ethylamino]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(2-pyridin-2-ylethylamino)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-2-[3-(methoxymethyl)azetidin-1-yl]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 158380940) has the molecular formula C113H118Cl4F7N25O8 and a molecular weight of 2229.15 g/mol. Its IUPAC name is 1-[4-[6-chloro-2-[(1-cyclopropylpiperidin-4-yl)methylamino]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-2-[2-(diethylamino)ethylamino]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(2-pyridin-2-ylethylamino)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-2-[3-(methoxymethyl)azetidin-1-yl]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[6-chloro-2-[(1-cyclopropylpiperidin-4-yl)methylamino]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-2-[2-(diethylamino)ethylamino]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(2-pyridin-2-ylethylamino)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-2-[3-(methoxymethyl)azetidin-1-yl]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID158380940
Molecular FormulaC113H118Cl4F7N25O8
Molecular Weight2229.15 g/mol
Exact Mass2225.82
IUPAC Name1-[4-[6-chloro-2-[(1-cyclopropylpiperidin-4-yl)methylamino]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-2-[2-(diethylamino)ethylamino]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(2-pyridin-2-ylethylamino)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-2-[3-(methoxymethyl)azetidin-1-yl]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(N3CC(COC)C3)nc3c(F)c(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2nc(NCC3CCN(C4CC4)CC3)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2nc(NCCN(CC)CC)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2nc(NCCc3ccccn3)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1
InChIInChI=1S/C30H33ClF2N6O2.C28H25ClF2N6O2.C28H29ClFN7O2.C27H31ClF2N6O2/c1-2-24(41)38-12-14-39(15-13-38)29-20-16-21(31)25(26-22(32)4-3-5-23(26)40)27(33)28(20)35-30(36-29)34-17-18-8-10-37(11-9-18)19-6-7-19;1-2-22(39)36-12-14-37(15-13-36)27-18-16-19(29)23(24-20(30)7-5-8-21(24)38)25(31)26(18)34-28(35-27)33-11-9-17-6-3-4-10-32-17;1-4-22(38)35-7-9-36(10-8-35)27-18-11-20(29)24(23-16(2)5-6-21-19(23)12-31-34-21)25(30)26(18)32-28(33-27)37-13-17(14-37)15-39-3;1-4-21(38)35-12-14-36(15-13-35)26-17-16-18(28)22(23-19(29)8-7-9-20(23)37)24(30)25(17)32-27(33-26)31-10-11-34(5-2)6-3/h2-5,16,18-19,40H,1,6-15,17H2,(H,34,35,36);2-8,10,16,38H,1,9,11-15H2,(H,33,34,35);4-6,11-12,17H,1,7-10,13-15H2,2-3H3,(H,31,34);4,7-9,16,37H,1,5-6,10-15H2,2-3H3,(H,31,32,33)
InChIKeyGVTXGXPKVNUDGA-UHFFFAOYSA-N
XLogP18.59
TPSA354.62 Ų
H-Bond Donors7
H-Bond Acceptors28
Rotatable Bonds29
Heavy Atoms157
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002229.15
LogP ≤ 518.59
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[4-[6-chloro-2-[(1-cyclopropylpiperidin-4-yl)methylamino]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-2-[2-(diethylamino)ethylamino]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(2-pyridin-2-ylethylamino)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-2-[3-(methoxymethyl)azetidin-1-yl]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-chloro-2-[(1-cyclopropylpiperidin-4-yl)methylamino]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-2-[2-(diethylamino)ethylamino]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(2-pyridin-2-ylethylamino)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-2-[3-(methoxymethyl)azetidin-1-yl]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[6-chloro-2-[(1-cyclopropylpiperidin-4-yl)methylamino]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-2-[2-(diethylamino)ethylamino]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(2-pyridin-2-ylethylamino)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-2-[3-(methoxymethyl)azetidin-1-yl]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 158380940) is 1-[4-[6-chloro-2-[(1-cyclopropylpiperidin-4-yl)methylamino]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-2-[2-(diethylamino)ethylamino]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(2-pyridin-2-ylethylamino)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-2-[3-(methoxymethyl)azetidin-1-yl]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[6-chloro-2-[(1-cyclopropylpiperidin-4-yl)methylamino]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-2-[2-(diethylamino)ethylamino]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(2-pyridin-2-ylethylamino)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-2-[3-(methoxymethyl)azetidin-1-yl]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[6-chloro-2-[(1-cyclopropylpiperidin-4-yl)methylamino]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-2-[2-(diethylamino)ethylamino]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(2-pyridin-2-ylethylamino)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-2-[3-(methoxymethyl)azetidin-1-yl]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(N3CC(COC)C3)nc3c(F)c(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2nc(NCC3CCN(C4CC4)CC3)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2nc(NCCN(CC)CC)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2nc(NCCc3ccccn3)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1.
What is the InChIKey of 1-[4-[6-chloro-2-[(1-cyclopropylpiperidin-4-yl)methylamino]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-2-[2-(diethylamino)ethylamino]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(2-pyridin-2-ylethylamino)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-2-[3-(methoxymethyl)azetidin-1-yl]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is GVTXGXPKVNUDGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClF2N6O2.C28H25ClF2N6O2.C28H29ClFN7O2.C27H31ClF2N6O2/c1-2-24(41)38-12-14-39(15-13-38)29-20-16-21(31)25(26-22(32)4-3-5-23(26)40)27(33)28(20)35-30(36-29)34-17-18-8-10-37(11-9-18)19-6-7-19;1-2-22(39)36-12-14-37(15-13-36)27-18-16-19(29)23(24-20(30)7-5-8-21(24)38)25(31)26(18)34-28(35-27)33-11-9-17-6-3-4-10-32-17;1-4-22(38)35-7-9-36(10-8-35)27-18-11-20(29)24(23-16(2)5-6-21-19(23)12-31-34-21)25(30)26(18)32-28(33-27)37-13-17(14-37)15-39-3;1-4-21(38)35-12-14-36(15-13-35)26-17-16-18(28)22(23-19(29)8-7-9-20(23)37)24(30)25(17)32-27(33-26)31-10-11-34(5-2)6-3/h2-5,16,18-19,40H,1,6-15,17H2,(H,34,35,36);2-8,10,16,38H,1,9,11-15H2,(H,33,34,35);4-6,11-12,17H,1,7-10,13-15H2,2-3H3,(H,31,34);4,7-9,16,37H,1,5-6,10-15H2,2-3H3,(H,31,32,33).
What are the key properties of 1-[4-[6-chloro-2-[(1-cyclopropylpiperidin-4-yl)methylamino]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-2-[2-(diethylamino)ethylamino]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(2-pyridin-2-ylethylamino)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-2-[3-(methoxymethyl)azetidin-1-yl]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[6-chloro-2-[(1-cyclopropylpiperidin-4-yl)methylamino]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-2-[2-(diethylamino)ethylamino]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(2-pyridin-2-ylethylamino)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-2-[3-(methoxymethyl)azetidin-1-yl]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 2229.15 g/mol, XLogP of 18.59, 29 rotatable bonds, 7 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-chloro-2-[(1-cyclopropylpiperidin-4-yl)methylamino]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-2-[2-(diethylamino)ethylamino]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(2-pyridin-2-ylethylamino)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-2-[3-(methoxymethyl)azetidin-1-yl]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 158380940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).