5-[2-[(2-amino-3-pyridinyl)methylamino]ethoxy]-7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-3H-quinazolin-4-one

C39H37ClF3N7O4 — CID 165405930

IUPAC5-[2-[(2-amino-3-pyridinyl)methylamino]ethoxy]-7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-3H-quinazolin-4-one
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C)c(C(F)(F)F)c(-c3cc(OCCNCc4cccnc4N)c4c(=O)[nH]cnc4c3Cl)n2)cc1
InChIInChI=1S/C39H37ClF3N7O4/c1-23-17-31(50(20-24-6-10-27(52-2)11-7-24)21-25-8-12-28(53-3)13-9-25)49-35(33(23)39(41,42)43)29-18-30(32-36(34(29)40)47-22-48-38(32)51)54-16-15-45-19-26-5-4-14-46-37(26)44/h4-14,17-18,22,45H,15-16,19-21H2,1-3H3,(H2,44,46)(H,47,48,51)
InChIKeyVVKDBJXXWJYMFU-UHFFFAOYSA-N
MW760.22 g/mol
LogP7.34
Rot. Bonds14

About 5-[2-[(2-amino-3-pyridinyl)methylamino]ethoxy]-7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-3H-quinazolin-4-one

5-[2-[(2-amino-3-pyridinyl)methylamino]ethoxy]-7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-3H-quinazolin-4-one (PubChem CID 165405930) has the molecular formula C39H37ClF3N7O4 and a molecular weight of 760.22 g/mol. Its IUPAC name is 5-[2-[(2-amino-3-pyridinyl)methylamino]ethoxy]-7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-3H-quinazolin-4-one.

Molecular Properties

Compound Name5-[2-[(2-amino-3-pyridinyl)methylamino]ethoxy]-7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-3H-quinazolin-4-one
PubChem CID165405930
Molecular FormulaC39H37ClF3N7O4
Molecular Weight760.22 g/mol
Exact Mass759.25
IUPAC Name5-[2-[(2-amino-3-pyridinyl)methylamino]ethoxy]-7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-3H-quinazolin-4-one
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C)c(C(F)(F)F)c(-c3cc(OCCNCc4cccnc4N)c4c(=O)[nH]cnc4c3Cl)n2)cc1
InChIInChI=1S/C39H37ClF3N7O4/c1-23-17-31(50(20-24-6-10-27(52-2)11-7-24)21-25-8-12-28(53-3)13-9-25)49-35(33(23)39(41,42)43)29-18-30(32-36(34(29)40)47-22-48-38(32)51)54-16-15-45-19-26-5-4-14-46-37(26)44/h4-14,17-18,22,45H,15-16,19-21H2,1-3H3,(H2,44,46)(H,47,48,51)
InChIKeyVVKDBJXXWJYMFU-UHFFFAOYSA-N
XLogP7.34
TPSA140.51 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.22
LogP ≤ 57.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(2-amino-3-pyridinyl)methylamino]ethoxy]-7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-3H-quinazolin-4-one?
The IUPAC name of 5-[2-[(2-amino-3-pyridinyl)methylamino]ethoxy]-7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-3H-quinazolin-4-one (CID 165405930) is 5-[2-[(2-amino-3-pyridinyl)methylamino]ethoxy]-7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-3H-quinazolin-4-one.
What is the SMILES notation for 5-[2-[(2-amino-3-pyridinyl)methylamino]ethoxy]-7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-3H-quinazolin-4-one?
The canonical SMILES for 5-[2-[(2-amino-3-pyridinyl)methylamino]ethoxy]-7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-3H-quinazolin-4-one is COc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C)c(C(F)(F)F)c(-c3cc(OCCNCc4cccnc4N)c4c(=O)[nH]cnc4c3Cl)n2)cc1.
What is the InChIKey of 5-[2-[(2-amino-3-pyridinyl)methylamino]ethoxy]-7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-3H-quinazolin-4-one?
The InChIKey is VVKDBJXXWJYMFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H37ClF3N7O4/c1-23-17-31(50(20-24-6-10-27(52-2)11-7-24)21-25-8-12-28(53-3)13-9-25)49-35(33(23)39(41,42)43)29-18-30(32-36(34(29)40)47-22-48-38(32)51)54-16-15-45-19-26-5-4-14-46-37(26)44/h4-14,17-18,22,45H,15-16,19-21H2,1-3H3,(H2,44,46)(H,47,48,51).
What are the key properties of 5-[2-[(2-amino-3-pyridinyl)methylamino]ethoxy]-7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-3H-quinazolin-4-one?
5-[2-[(2-amino-3-pyridinyl)methylamino]ethoxy]-7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-3H-quinazolin-4-one has a molecular weight of 760.22 g/mol, XLogP of 7.34, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(2-amino-3-pyridinyl)methylamino]ethoxy]-7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-3H-quinazolin-4-one is sourced from PubChem (CID 165405930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).