(3S,4S)-3-N-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-methoxy-4-methylquinazolin-5-yl]-4-N,2,3-trimethylhexane-3,4-diamine

C25H32ClF3N6O — CID 164875975

IUPAC(3S,4S)-3-N-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-methoxy-4-methylquinazolin-5-yl]-4-N,2,3-trimethylhexane-3,4-diamine
SMILESCC[C@H](NC)[C@@](C)(Nc1c(Cl)c(-c2nc(N)ccc2C(F)(F)F)cc2nc(OC)nc(C)c12)C(C)C
InChIInChI=1S/C25H32ClF3N6O/c1-8-17(31-6)24(5,12(2)3)35-22-19-13(4)32-23(36-7)33-16(19)11-14(20(22)26)21-15(25(27,28)29)9-10-18(30)34-21/h9-12,17,31,35H,8H2,1-7H3,(H2,30,34)/t17-,24-/m0/s1
InChIKeyDDUHESBOQVSXSX-XDHUDOTRSA-N
MW525.02 g/mol
LogP6.09
Rot. Bonds8

About (3S,4S)-3-N-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-methoxy-4-methylquinazolin-5-yl]-4-N,2,3-trimethylhexane-3,4-diamine

(3S,4S)-3-N-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-methoxy-4-methylquinazolin-5-yl]-4-N,2,3-trimethylhexane-3,4-diamine (PubChem CID 164875975) has the molecular formula C25H32ClF3N6O and a molecular weight of 525.02 g/mol. Its IUPAC name is (3S,4S)-3-N-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-methoxy-4-methylquinazolin-5-yl]-4-N,2,3-trimethylhexane-3,4-diamine.

Molecular Properties

Compound Name(3S,4S)-3-N-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-methoxy-4-methylquinazolin-5-yl]-4-N,2,3-trimethylhexane-3,4-diamine
PubChem CID164875975
Molecular FormulaC25H32ClF3N6O
Molecular Weight525.02 g/mol
Exact Mass524.23
IUPAC Name(3S,4S)-3-N-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-methoxy-4-methylquinazolin-5-yl]-4-N,2,3-trimethylhexane-3,4-diamine
SMILESCC[C@H](NC)[C@@](C)(Nc1c(Cl)c(-c2nc(N)ccc2C(F)(F)F)cc2nc(OC)nc(C)c12)C(C)C
InChIInChI=1S/C25H32ClF3N6O/c1-8-17(31-6)24(5,12(2)3)35-22-19-13(4)32-23(36-7)33-16(19)11-14(20(22)26)21-15(25(27,28)29)9-10-18(30)34-21/h9-12,17,31,35H,8H2,1-7H3,(H2,30,34)/t17-,24-/m0/s1
InChIKeyDDUHESBOQVSXSX-XDHUDOTRSA-N
XLogP6.09
TPSA97.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.02
LogP ≤ 56.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (3S,4S)-3-N-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-methoxy-4-methylquinazolin-5-yl]-4-N,2,3-trimethylhexane-3,4-diamine with MolForge

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Related Compounds

US11236068, Example 30
CID 146624926
US11236068, Example 32
CID 146624951
US11236068, Example 31
CID 146624993
US11236068, Example 45
CID 146625193
US11236068, Example 53
CID 146625218
6-chloro-2-cyclohexyl-7-[3-(dimethylamino)propyl]-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine
CID 155548665
Gdc-6036-NH
CID 146624902
US20240217982, Example 10-1
CID 170561500
(Z)-1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-1-en-1-olate
CID 177929199
N-[2-(2-chlorophenyl)ethyl]-2-[[ethyl(propan-2-yl)amino]methyl]-7-[3-(trifluoromethyl)pyridin-2-yl]quinazolin-4-amine
CID 58970430
N-[2-(2-chlorophenyl)ethyl]-2-[(dibutylamino)methyl]-7-[3-(trifluoromethyl)pyridin-2-yl]quinazolin-4-amine
CID 58970434
N-[2-(2-chlorophenyl)ethyl]-2-[[hexyl(methyl)amino]methyl]-7-[3-(trifluoromethyl)pyridin-2-yl]quinazolin-4-amine
CID 58970444

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-N-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-methoxy-4-methylquinazolin-5-yl]-4-N,2,3-trimethylhexane-3,4-diamine?
The IUPAC name of (3S,4S)-3-N-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-methoxy-4-methylquinazolin-5-yl]-4-N,2,3-trimethylhexane-3,4-diamine (CID 164875975) is (3S,4S)-3-N-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-methoxy-4-methylquinazolin-5-yl]-4-N,2,3-trimethylhexane-3,4-diamine.
What is the SMILES notation for (3S,4S)-3-N-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-methoxy-4-methylquinazolin-5-yl]-4-N,2,3-trimethylhexane-3,4-diamine?
The canonical SMILES for (3S,4S)-3-N-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-methoxy-4-methylquinazolin-5-yl]-4-N,2,3-trimethylhexane-3,4-diamine is CC[C@H](NC)[C@@](C)(Nc1c(Cl)c(-c2nc(N)ccc2C(F)(F)F)cc2nc(OC)nc(C)c12)C(C)C.
What is the InChIKey of (3S,4S)-3-N-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-methoxy-4-methylquinazolin-5-yl]-4-N,2,3-trimethylhexane-3,4-diamine?
The InChIKey is DDUHESBOQVSXSX-XDHUDOTRSA-N. The full InChI is InChI=1S/C25H32ClF3N6O/c1-8-17(31-6)24(5,12(2)3)35-22-19-13(4)32-23(36-7)33-16(19)11-14(20(22)26)21-15(25(27,28)29)9-10-18(30)34-21/h9-12,17,31,35H,8H2,1-7H3,(H2,30,34)/t17-,24-/m0/s1.
What are the key properties of (3S,4S)-3-N-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-methoxy-4-methylquinazolin-5-yl]-4-N,2,3-trimethylhexane-3,4-diamine?
(3S,4S)-3-N-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-methoxy-4-methylquinazolin-5-yl]-4-N,2,3-trimethylhexane-3,4-diamine has a molecular weight of 525.02 g/mol, XLogP of 6.09, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-N-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-methoxy-4-methylquinazolin-5-yl]-4-N,2,3-trimethylhexane-3,4-diamine is sourced from PubChem (CID 164875975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).