6-[6-chloro-4-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine

C28H32ClF4N7O — CID 165123702

IUPAC6-[6-chloro-4-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
SMILESCc1cc(N)nc(-c2c(Cl)cc3c(N4CCC5CCC(C4)N5)nc(OC[C@@H]4CCCN4C)nc3c2F)c1C(F)(F)F
InChIInChI=1S/C28H32ClF4N7O/c1-14-10-20(34)36-25(22(14)28(31,32)33)21-19(29)11-18-24(23(21)30)37-27(41-13-17-4-3-8-39(17)2)38-26(18)40-9-7-15-5-6-16(12-40)35-15/h10-11,15-17,35H,3-9,12-13H2,1-2H3,(H2,34,36)/t15?,16?,17-/m0/s1
InChIKeyPJFLMJYRBNHFFS-JCYILVPMSA-N
MW594.06 g/mol
LogP5.20
Rot. Bonds5

About 6-[6-chloro-4-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine

6-[6-chloro-4-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine (PubChem CID 165123702) has the molecular formula C28H32ClF4N7O and a molecular weight of 594.06 g/mol. Its IUPAC name is 6-[6-chloro-4-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound Name6-[6-chloro-4-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
PubChem CID165123702
Molecular FormulaC28H32ClF4N7O
Molecular Weight594.06 g/mol
Exact Mass593.23
IUPAC Name6-[6-chloro-4-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
SMILESCc1cc(N)nc(-c2c(Cl)cc3c(N4CCC5CCC(C4)N5)nc(OC[C@@H]4CCCN4C)nc3c2F)c1C(F)(F)F
InChIInChI=1S/C28H32ClF4N7O/c1-14-10-20(34)36-25(22(14)28(31,32)33)21-19(29)11-18-24(23(21)30)37-27(41-13-17-4-3-8-39(17)2)38-26(18)40-9-7-15-5-6-16(12-40)35-15/h10-11,15-17,35H,3-9,12-13H2,1-2H3,(H2,34,36)/t15?,16?,17-/m0/s1
InChIKeyPJFLMJYRBNHFFS-JCYILVPMSA-N
XLogP5.20
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.06
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-[6-chloro-4-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[6-chloro-4-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of 6-[6-chloro-4-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine (CID 165123702) is 6-[6-chloro-4-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for 6-[6-chloro-4-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for 6-[6-chloro-4-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine is Cc1cc(N)nc(-c2c(Cl)cc3c(N4CCC5CCC(C4)N5)nc(OC[C@@H]4CCCN4C)nc3c2F)c1C(F)(F)F.
What is the InChIKey of 6-[6-chloro-4-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?
The InChIKey is PJFLMJYRBNHFFS-JCYILVPMSA-N. The full InChI is InChI=1S/C28H32ClF4N7O/c1-14-10-20(34)36-25(22(14)28(31,32)33)21-19(29)11-18-24(23(21)30)37-27(41-13-17-4-3-8-39(17)2)38-26(18)40-9-7-15-5-6-16(12-40)35-15/h10-11,15-17,35H,3-9,12-13H2,1-2H3,(H2,34,36)/t15?,16?,17-/m0/s1.
What are the key properties of 6-[6-chloro-4-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?
6-[6-chloro-4-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine has a molecular weight of 594.06 g/mol, XLogP of 5.20, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-chloro-4-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 165123702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).