1-[4-[6-chloro-7-[3-[2-[2-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxyethyl-methylamino]ethyl]-2H-indazol-7-yl]-8-fluoroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

C50H47Cl2F2N13O3 — CID 146551645

IUPAC1-[4-[6-chloro-7-[3-[2-[2-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxyethyl-methylamino]ethyl]-2H-indazol-7-yl]-8-fluoroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(OCCN(C)CCc3[nH]nc4c(-c5c(Cl)cc6c(N7CCN(C(=O)C=C)CC7)ncnc6c5F)cccc34)nc3c(F)c(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)CC1
InChIInChI=1S/C50H47Cl2F2N13O3/c1-5-38(68)64-14-18-66(19-15-64)48-31-24-34(51)41(43(53)46(31)55-27-56-48)30-9-7-8-29-37(61-62-45(29)30)12-13-63(4)22-23-70-50-58-47-32(49(59-50)67-20-16-65(17-21-67)39(69)6-2)25-35(52)42(44(47)54)40-28(3)10-11-36-33(40)26-57-60-36/h5-11,24-27H,1-2,12-23H2,3-4H3,(H,57,60)(H,61,62)
InChIKeyVEJGRXNOOAXDEN-UHFFFAOYSA-N
MW986.92 g/mol
LogP7.78
Rot. Bonds13

About 1-[4-[6-chloro-7-[3-[2-[2-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxyethyl-methylamino]ethyl]-2H-indazol-7-yl]-8-fluoroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[6-chloro-7-[3-[2-[2-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxyethyl-methylamino]ethyl]-2H-indazol-7-yl]-8-fluoroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 146551645) has the molecular formula C50H47Cl2F2N13O3 and a molecular weight of 986.92 g/mol. Its IUPAC name is 1-[4-[6-chloro-7-[3-[2-[2-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxyethyl-methylamino]ethyl]-2H-indazol-7-yl]-8-fluoroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[6-chloro-7-[3-[2-[2-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxyethyl-methylamino]ethyl]-2H-indazol-7-yl]-8-fluoroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID146551645
Molecular FormulaC50H47Cl2F2N13O3
Molecular Weight986.92 g/mol
Exact Mass985.33
IUPAC Name1-[4-[6-chloro-7-[3-[2-[2-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxyethyl-methylamino]ethyl]-2H-indazol-7-yl]-8-fluoroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(OCCN(C)CCc3[nH]nc4c(-c5c(Cl)cc6c(N7CCN(C(=O)C=C)CC7)ncnc6c5F)cccc34)nc3c(F)c(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)CC1
InChIInChI=1S/C50H47Cl2F2N13O3/c1-5-38(68)64-14-18-66(19-15-64)48-31-24-34(51)41(43(53)46(31)55-27-56-48)30-9-7-8-29-37(61-62-45(29)30)12-13-63(4)22-23-70-50-58-47-32(49(59-50)67-20-16-65(17-21-67)39(69)6-2)25-35(52)42(44(47)54)40-28(3)10-11-36-33(40)26-57-60-36/h5-11,24-27H,1-2,12-23H2,3-4H3,(H,57,60)(H,61,62)
InChIKeyVEJGRXNOOAXDEN-UHFFFAOYSA-N
XLogP7.78
TPSA168.49 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500986.92
LogP ≤ 57.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 1-[4-[6-chloro-7-[3-[2-[2-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxyethyl-methylamino]ethyl]-2H-indazol-7-yl]-8-fluoroquinazolin-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-7-[3-[2-[2-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxyethyl-methylamino]ethyl]-2H-indazol-7-yl]-8-fluoroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[6-chloro-7-[3-[2-[2-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxyethyl-methylamino]ethyl]-2H-indazol-7-yl]-8-fluoroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 146551645) is 1-[4-[6-chloro-7-[3-[2-[2-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxyethyl-methylamino]ethyl]-2H-indazol-7-yl]-8-fluoroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[6-chloro-7-[3-[2-[2-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxyethyl-methylamino]ethyl]-2H-indazol-7-yl]-8-fluoroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[6-chloro-7-[3-[2-[2-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxyethyl-methylamino]ethyl]-2H-indazol-7-yl]-8-fluoroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(OCCN(C)CCc3[nH]nc4c(-c5c(Cl)cc6c(N7CCN(C(=O)C=C)CC7)ncnc6c5F)cccc34)nc3c(F)c(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)CC1.
What is the InChIKey of 1-[4-[6-chloro-7-[3-[2-[2-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxyethyl-methylamino]ethyl]-2H-indazol-7-yl]-8-fluoroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is VEJGRXNOOAXDEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H47Cl2F2N13O3/c1-5-38(68)64-14-18-66(19-15-64)48-31-24-34(51)41(43(53)46(31)55-27-56-48)30-9-7-8-29-37(61-62-45(29)30)12-13-63(4)22-23-70-50-58-47-32(49(59-50)67-20-16-65(17-21-67)39(69)6-2)25-35(52)42(44(47)54)40-28(3)10-11-36-33(40)26-57-60-36/h5-11,24-27H,1-2,12-23H2,3-4H3,(H,57,60)(H,61,62).
What are the key properties of 1-[4-[6-chloro-7-[3-[2-[2-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxyethyl-methylamino]ethyl]-2H-indazol-7-yl]-8-fluoroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[6-chloro-7-[3-[2-[2-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxyethyl-methylamino]ethyl]-2H-indazol-7-yl]-8-fluoroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 986.92 g/mol, XLogP of 7.78, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-chloro-7-[3-[2-[2-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxyethyl-methylamino]ethyl]-2H-indazol-7-yl]-8-fluoroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 146551645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).