7-[6-[bis[(4-methoxyphenyl)methyl]amino]-5-fluoro-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2,6-dichloro-8-fluoro-N-[1-[2-[(4-methoxyphenyl)methylamino]-3-pyridinyl]ethyl]quinazolin-4-amine

C46H40Cl2F5N7O3 — CID 170679619

IUPAC7-[6-[bis[(4-methoxyphenyl)methyl]amino]-5-fluoro-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2,6-dichloro-8-fluoro-N-[1-[2-[(4-methoxyphenyl)methylamino]-3-pyridinyl]ethyl]quinazolin-4-amine
SMILESCOc1ccc(CNc2ncccc2C(C)Nc2nc(Cl)nc3c(F)c(-c4nc(N(Cc5ccc(OC)cc5)Cc5ccc(OC)cc5)c(F)c(C)c4C(F)(F)F)c(Cl)cc23)cc1
InChIInChI=1S/C46H40Cl2F5N7O3/c1-25-37(46(51,52)53)41(57-44(38(25)49)60(23-28-10-16-31(62-4)17-11-28)24-29-12-18-32(63-5)19-13-29)36-35(47)21-34-40(39(36)50)58-45(48)59-43(34)56-26(2)33-7-6-20-54-42(33)55-22-27-8-14-30(61-3)15-9-27/h6-21,26H,22-24H2,1-5H3,(H,54,55)(H,56,58,59)
InChIKeyJOBGIWPBSSFEAF-UHFFFAOYSA-N
MW904.77 g/mol
LogP12.02
Rot. Bonds15

About 7-[6-[bis[(4-methoxyphenyl)methyl]amino]-5-fluoro-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2,6-dichloro-8-fluoro-N-[1-[2-[(4-methoxyphenyl)methylamino]-3-pyridinyl]ethyl]quinazolin-4-amine

7-[6-[bis[(4-methoxyphenyl)methyl]amino]-5-fluoro-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2,6-dichloro-8-fluoro-N-[1-[2-[(4-methoxyphenyl)methylamino]-3-pyridinyl]ethyl]quinazolin-4-amine (PubChem CID 170679619) has the molecular formula C46H40Cl2F5N7O3 and a molecular weight of 904.77 g/mol. Its IUPAC name is 7-[6-[bis[(4-methoxyphenyl)methyl]amino]-5-fluoro-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2,6-dichloro-8-fluoro-N-[1-[2-[(4-methoxyphenyl)methylamino]-3-pyridinyl]ethyl]quinazolin-4-amine.

Molecular Properties

Compound Name7-[6-[bis[(4-methoxyphenyl)methyl]amino]-5-fluoro-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2,6-dichloro-8-fluoro-N-[1-[2-[(4-methoxyphenyl)methylamino]-3-pyridinyl]ethyl]quinazolin-4-amine
PubChem CID170679619
Molecular FormulaC46H40Cl2F5N7O3
Molecular Weight904.77 g/mol
Exact Mass903.25
IUPAC Name7-[6-[bis[(4-methoxyphenyl)methyl]amino]-5-fluoro-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2,6-dichloro-8-fluoro-N-[1-[2-[(4-methoxyphenyl)methylamino]-3-pyridinyl]ethyl]quinazolin-4-amine
SMILESCOc1ccc(CNc2ncccc2C(C)Nc2nc(Cl)nc3c(F)c(-c4nc(N(Cc5ccc(OC)cc5)Cc5ccc(OC)cc5)c(F)c(C)c4C(F)(F)F)c(Cl)cc23)cc1
InChIInChI=1S/C46H40Cl2F5N7O3/c1-25-37(46(51,52)53)41(57-44(38(25)49)60(23-28-10-16-31(62-4)17-11-28)24-29-12-18-32(63-5)19-13-29)36-35(47)21-34-40(39(36)50)58-45(48)59-43(34)56-26(2)33-7-6-20-54-42(33)55-22-27-8-14-30(61-3)15-9-27/h6-21,26H,22-24H2,1-5H3,(H,54,55)(H,56,58,59)
InChIKeyJOBGIWPBSSFEAF-UHFFFAOYSA-N
XLogP12.02
TPSA106.55 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500904.77
LogP ≤ 512.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 7-[6-[bis[(4-methoxyphenyl)methyl]amino]-5-fluoro-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2,6-dichloro-8-fluoro-N-[1-[2-[(4-methoxyphenyl)methylamino]-3-pyridinyl]ethyl]quinazolin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[6-[bis[(4-methoxyphenyl)methyl]amino]-5-fluoro-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2,6-dichloro-8-fluoro-N-[1-[2-[(4-methoxyphenyl)methylamino]-3-pyridinyl]ethyl]quinazolin-4-amine?
The IUPAC name of 7-[6-[bis[(4-methoxyphenyl)methyl]amino]-5-fluoro-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2,6-dichloro-8-fluoro-N-[1-[2-[(4-methoxyphenyl)methylamino]-3-pyridinyl]ethyl]quinazolin-4-amine (CID 170679619) is 7-[6-[bis[(4-methoxyphenyl)methyl]amino]-5-fluoro-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2,6-dichloro-8-fluoro-N-[1-[2-[(4-methoxyphenyl)methylamino]-3-pyridinyl]ethyl]quinazolin-4-amine.
What is the SMILES notation for 7-[6-[bis[(4-methoxyphenyl)methyl]amino]-5-fluoro-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2,6-dichloro-8-fluoro-N-[1-[2-[(4-methoxyphenyl)methylamino]-3-pyridinyl]ethyl]quinazolin-4-amine?
The canonical SMILES for 7-[6-[bis[(4-methoxyphenyl)methyl]amino]-5-fluoro-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2,6-dichloro-8-fluoro-N-[1-[2-[(4-methoxyphenyl)methylamino]-3-pyridinyl]ethyl]quinazolin-4-amine is COc1ccc(CNc2ncccc2C(C)Nc2nc(Cl)nc3c(F)c(-c4nc(N(Cc5ccc(OC)cc5)Cc5ccc(OC)cc5)c(F)c(C)c4C(F)(F)F)c(Cl)cc23)cc1.
What is the InChIKey of 7-[6-[bis[(4-methoxyphenyl)methyl]amino]-5-fluoro-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2,6-dichloro-8-fluoro-N-[1-[2-[(4-methoxyphenyl)methylamino]-3-pyridinyl]ethyl]quinazolin-4-amine?
The InChIKey is JOBGIWPBSSFEAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H40Cl2F5N7O3/c1-25-37(46(51,52)53)41(57-44(38(25)49)60(23-28-10-16-31(62-4)17-11-28)24-29-12-18-32(63-5)19-13-29)36-35(47)21-34-40(39(36)50)58-45(48)59-43(34)56-26(2)33-7-6-20-54-42(33)55-22-27-8-14-30(61-3)15-9-27/h6-21,26H,22-24H2,1-5H3,(H,54,55)(H,56,58,59).
What are the key properties of 7-[6-[bis[(4-methoxyphenyl)methyl]amino]-5-fluoro-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2,6-dichloro-8-fluoro-N-[1-[2-[(4-methoxyphenyl)methylamino]-3-pyridinyl]ethyl]quinazolin-4-amine?
7-[6-[bis[(4-methoxyphenyl)methyl]amino]-5-fluoro-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2,6-dichloro-8-fluoro-N-[1-[2-[(4-methoxyphenyl)methylamino]-3-pyridinyl]ethyl]quinazolin-4-amine has a molecular weight of 904.77 g/mol, XLogP of 12.02, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[6-[bis[(4-methoxyphenyl)methyl]amino]-5-fluoro-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2,6-dichloro-8-fluoro-N-[1-[2-[(4-methoxyphenyl)methylamino]-3-pyridinyl]ethyl]quinazolin-4-amine is sourced from PubChem (CID 170679619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).