1-[4-[7-[6-amino-4-cyclopropyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;tert-butyl 4-[6-chloro-7-[4-cyclopropyl-6-methyl-3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]piperazine-1-carboxylate;6-(6-chloro-4-piperidin-1-ylquinazolin-7-yl)-4-cyclopropyl-5-(trifluoromethyl)pyridin-2-amine;prop-2-enoic acid

C76H76Cl3F9N16O5 — CID 159975283

IUPAC1-[4-[7-[6-amino-4-cyclopropyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;tert-butyl 4-[6-chloro-7-[4-cyclopropyl-6-methyl-3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]piperazine-1-carboxylate;6-(6-chloro-4-piperidin-1-ylquinazolin-7-yl)-4-cyclopropyl-5-(trifluoromethyl)pyridin-2-amine;prop-2-enoic acid
SMILESC=CC(=O)N1CCN(c2ncnc3cc(-c4nc(N)cc(C5CC5)c4C(F)(F)F)c(Cl)cc23)CC1.C=CC(=O)O.Cc1cc(C2CC2)c(C(F)(F)F)c(-c2cc3ncnc(N4CCN(C(=O)OC(C)(C)C)CC4)c3cc2Cl)n1.Nc1cc(C2CC2)c(C(F)(F)F)c(-c2cc3ncnc(N4CCCCC4)c3cc2Cl)n1
InChIInChI=1S/C27H29ClF3N5O2.C24H22ClF3N6O.C22H21ClF3N5.C3H4O2/c1-15-11-17(16-5-6-16)22(27(29,30)31)23(34-15)18-13-21-19(12-20(18)28)24(33-14-32-21)35-7-9-36(10-8-35)25(37)38-26(2,3)4;1-2-20(35)33-5-7-34(8-6-33)23-16-9-17(25)15(10-18(16)30-12-31-23)22-21(24(26,27)28)14(13-3-4-13)11-19(29)32-22;23-16-8-15-17(28-11-29-21(15)31-6-2-1-3-7-31)9-14(16)20-19(22(24,25)26)13(12-4-5-12)10-18(27)30-20;1-2-3(4)5/h11-14,16H,5-10H2,1-4H3;2,9-13H,1,3-8H2,(H2,29,32);8-12H,1-7H2,(H2,27,30);2H,1H2,(H,4,5)
InChIKeyOFBNUNHMQYYXTK-UHFFFAOYSA-N
MW1570.89 g/mol
LogP17.34
Rot. Bonds11

About 1-[4-[7-[6-amino-4-cyclopropyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;tert-butyl 4-[6-chloro-7-[4-cyclopropyl-6-methyl-3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]piperazine-1-carboxylate;6-(6-chloro-4-piperidin-1-ylquinazolin-7-yl)-4-cyclopropyl-5-(trifluoromethyl)pyridin-2-amine;prop-2-enoic acid

1-[4-[7-[6-amino-4-cyclopropyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;tert-butyl 4-[6-chloro-7-[4-cyclopropyl-6-methyl-3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]piperazine-1-carboxylate;6-(6-chloro-4-piperidin-1-ylquinazolin-7-yl)-4-cyclopropyl-5-(trifluoromethyl)pyridin-2-amine;prop-2-enoic acid (PubChem CID 159975283) has the molecular formula C76H76Cl3F9N16O5 and a molecular weight of 1570.89 g/mol. Its IUPAC name is 1-[4-[7-[6-amino-4-cyclopropyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;tert-butyl 4-[6-chloro-7-[4-cyclopropyl-6-methyl-3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]piperazine-1-carboxylate;6-(6-chloro-4-piperidin-1-ylquinazolin-7-yl)-4-cyclopropyl-5-(trifluoromethyl)pyridin-2-amine;prop-2-enoic acid.

Molecular Properties

Compound Name1-[4-[7-[6-amino-4-cyclopropyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;tert-butyl 4-[6-chloro-7-[4-cyclopropyl-6-methyl-3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]piperazine-1-carboxylate;6-(6-chloro-4-piperidin-1-ylquinazolin-7-yl)-4-cyclopropyl-5-(trifluoromethyl)pyridin-2-amine;prop-2-enoic acid
PubChem CID159975283
Molecular FormulaC76H76Cl3F9N16O5
Molecular Weight1570.89 g/mol
Exact Mass1568.51
IUPAC Name1-[4-[7-[6-amino-4-cyclopropyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;tert-butyl 4-[6-chloro-7-[4-cyclopropyl-6-methyl-3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]piperazine-1-carboxylate;6-(6-chloro-4-piperidin-1-ylquinazolin-7-yl)-4-cyclopropyl-5-(trifluoromethyl)pyridin-2-amine;prop-2-enoic acid
SMILESC=CC(=O)N1CCN(c2ncnc3cc(-c4nc(N)cc(C5CC5)c4C(F)(F)F)c(Cl)cc23)CC1.C=CC(=O)O.Cc1cc(C2CC2)c(C(F)(F)F)c(-c2cc3ncnc(N4CCN(C(=O)OC(C)(C)C)CC4)c3cc2Cl)n1.Nc1cc(C2CC2)c(C(F)(F)F)c(-c2cc3ncnc(N4CCCCC4)c3cc2Cl)n1
InChIInChI=1S/C27H29ClF3N5O2.C24H22ClF3N6O.C22H21ClF3N5.C3H4O2/c1-15-11-17(16-5-6-16)22(27(29,30)31)23(34-15)18-13-21-19(12-20(18)28)24(33-14-32-21)35-7-9-36(10-8-35)25(37)38-26(2,3)4;1-2-20(35)33-5-7-34(8-6-33)23-16-9-17(25)15(10-18(16)30-12-31-23)22-21(24(26,27)28)14(13-3-4-13)11-19(29)32-22;23-16-8-15-17(28-11-29-21(15)31-6-2-1-3-7-31)9-14(16)20-19(22(24,25)26)13(12-4-5-12)10-18(27)30-20;1-2-3(4)5/h11-14,16H,5-10H2,1-4H3;2,9-13H,1,3-8H2,(H2,29,32);8-12H,1-7H2,(H2,27,30);2H,1H2,(H,4,5)
InChIKeyOFBNUNHMQYYXTK-UHFFFAOYSA-N
XLogP17.34
TPSA264.92 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds11
Heavy Atoms109
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001570.89
LogP ≤ 517.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 1-[4-[7-[6-amino-4-cyclopropyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;tert-butyl 4-[6-chloro-7-[4-cyclopropyl-6-methyl-3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]piperazine-1-carboxylate;6-(6-chloro-4-piperidin-1-ylquinazolin-7-yl)-4-cyclopropyl-5-(trifluoromethyl)pyridin-2-amine;prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

US11236068, Example 8
CID 146624818
US11236068, Example 19
CID 146624830
US11236068, Example 41
CID 146624849
US11236068, Example 51
CID 146624852
US11236068, Example 27
CID 146625088
US11236068, Example 33
CID 146625090
US11236068, Example 49
CID 146625115
US11236068, Example 52
CID 146625149
US11236068, Example 60
CID 146625161
US11236068, Example 26
CID 146625183
US11236068, Example 44
CID 146625229
US11236068, Example 34
CID 146625248

Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-[6-amino-4-cyclopropyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;tert-butyl 4-[6-chloro-7-[4-cyclopropyl-6-methyl-3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]piperazine-1-carboxylate;6-(6-chloro-4-piperidin-1-ylquinazolin-7-yl)-4-cyclopropyl-5-(trifluoromethyl)pyridin-2-amine;prop-2-enoic acid?
The IUPAC name of 1-[4-[7-[6-amino-4-cyclopropyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;tert-butyl 4-[6-chloro-7-[4-cyclopropyl-6-methyl-3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]piperazine-1-carboxylate;6-(6-chloro-4-piperidin-1-ylquinazolin-7-yl)-4-cyclopropyl-5-(trifluoromethyl)pyridin-2-amine;prop-2-enoic acid (CID 159975283) is 1-[4-[7-[6-amino-4-cyclopropyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;tert-butyl 4-[6-chloro-7-[4-cyclopropyl-6-methyl-3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]piperazine-1-carboxylate;6-(6-chloro-4-piperidin-1-ylquinazolin-7-yl)-4-cyclopropyl-5-(trifluoromethyl)pyridin-2-amine;prop-2-enoic acid.
What is the SMILES notation for 1-[4-[7-[6-amino-4-cyclopropyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;tert-butyl 4-[6-chloro-7-[4-cyclopropyl-6-methyl-3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]piperazine-1-carboxylate;6-(6-chloro-4-piperidin-1-ylquinazolin-7-yl)-4-cyclopropyl-5-(trifluoromethyl)pyridin-2-amine;prop-2-enoic acid?
The canonical SMILES for 1-[4-[7-[6-amino-4-cyclopropyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;tert-butyl 4-[6-chloro-7-[4-cyclopropyl-6-methyl-3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]piperazine-1-carboxylate;6-(6-chloro-4-piperidin-1-ylquinazolin-7-yl)-4-cyclopropyl-5-(trifluoromethyl)pyridin-2-amine;prop-2-enoic acid is C=CC(=O)N1CCN(c2ncnc3cc(-c4nc(N)cc(C5CC5)c4C(F)(F)F)c(Cl)cc23)CC1.C=CC(=O)O.Cc1cc(C2CC2)c(C(F)(F)F)c(-c2cc3ncnc(N4CCN(C(=O)OC(C)(C)C)CC4)c3cc2Cl)n1.Nc1cc(C2CC2)c(C(F)(F)F)c(-c2cc3ncnc(N4CCCCC4)c3cc2Cl)n1.
What is the InChIKey of 1-[4-[7-[6-amino-4-cyclopropyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;tert-butyl 4-[6-chloro-7-[4-cyclopropyl-6-methyl-3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]piperazine-1-carboxylate;6-(6-chloro-4-piperidin-1-ylquinazolin-7-yl)-4-cyclopropyl-5-(trifluoromethyl)pyridin-2-amine;prop-2-enoic acid?
The InChIKey is OFBNUNHMQYYXTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClF3N5O2.C24H22ClF3N6O.C22H21ClF3N5.C3H4O2/c1-15-11-17(16-5-6-16)22(27(29,30)31)23(34-15)18-13-21-19(12-20(18)28)24(33-14-32-21)35-7-9-36(10-8-35)25(37)38-26(2,3)4;1-2-20(35)33-5-7-34(8-6-33)23-16-9-17(25)15(10-18(16)30-12-31-23)22-21(24(26,27)28)14(13-3-4-13)11-19(29)32-22;23-16-8-15-17(28-11-29-21(15)31-6-2-1-3-7-31)9-14(16)20-19(22(24,25)26)13(12-4-5-12)10-18(27)30-20;1-2-3(4)5/h11-14,16H,5-10H2,1-4H3;2,9-13H,1,3-8H2,(H2,29,32);8-12H,1-7H2,(H2,27,30);2H,1H2,(H,4,5).
What are the key properties of 1-[4-[7-[6-amino-4-cyclopropyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;tert-butyl 4-[6-chloro-7-[4-cyclopropyl-6-methyl-3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]piperazine-1-carboxylate;6-(6-chloro-4-piperidin-1-ylquinazolin-7-yl)-4-cyclopropyl-5-(trifluoromethyl)pyridin-2-amine;prop-2-enoic acid?
1-[4-[7-[6-amino-4-cyclopropyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;tert-butyl 4-[6-chloro-7-[4-cyclopropyl-6-methyl-3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]piperazine-1-carboxylate;6-(6-chloro-4-piperidin-1-ylquinazolin-7-yl)-4-cyclopropyl-5-(trifluoromethyl)pyridin-2-amine;prop-2-enoic acid has a molecular weight of 1570.89 g/mol, XLogP of 17.34, 11 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[7-[6-amino-4-cyclopropyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;tert-butyl 4-[6-chloro-7-[4-cyclopropyl-6-methyl-3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]piperazine-1-carboxylate;6-(6-chloro-4-piperidin-1-ylquinazolin-7-yl)-4-cyclopropyl-5-(trifluoromethyl)pyridin-2-amine;prop-2-enoic acid is sourced from PubChem (CID 159975283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).