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

C29H34ClF4N7O2 — CID 165123806

IUPAC6-[6-chloro-4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-8-fluoro-2-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
SMILESCO[C@@H]1C[C@@H](COc2nc(N3CC[C@H]4CC[C@@H](C3)N4)c3cc(Cl)c(-c4nc(N)cc(C)c4C(F)(F)F)c(F)c3n2)N(C)C1
InChIInChI=1S/C29H34ClF4N7O2/c1-14-8-21(35)37-26(23(14)29(32,33)34)22-20(30)10-19-25(24(22)31)38-28(43-13-17-9-18(42-3)12-40(17)2)39-27(19)41-7-6-15-4-5-16(11-41)36-15/h8,10,15-18,36H,4-7,9,11-13H2,1-3H3,(H2,35,37)/t15-,16+,17+,18-/m1/s1
InChIKeyBAIFZWLKUNNWOS-VSZNYVQBSA-N
MW624.08 g/mol
LogP4.82
Rot. Bonds6

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

6-[6-chloro-4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-8-fluoro-2-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine (PubChem CID 165123806) has the molecular formula C29H34ClF4N7O2 and a molecular weight of 624.08 g/mol. Its IUPAC name is 6-[6-chloro-4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-8-fluoro-2-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound Name6-[6-chloro-4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-8-fluoro-2-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
PubChem CID165123806
Molecular FormulaC29H34ClF4N7O2
Molecular Weight624.08 g/mol
Exact Mass623.24
IUPAC Name6-[6-chloro-4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-8-fluoro-2-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
SMILESCO[C@@H]1C[C@@H](COc2nc(N3CC[C@H]4CC[C@@H](C3)N4)c3cc(Cl)c(-c4nc(N)cc(C)c4C(F)(F)F)c(F)c3n2)N(C)C1
InChIInChI=1S/C29H34ClF4N7O2/c1-14-8-21(35)37-26(23(14)29(32,33)34)22-20(30)10-19-25(24(22)31)38-28(43-13-17-9-18(42-3)12-40(17)2)39-27(19)41-7-6-15-4-5-16(11-41)36-15/h8,10,15-18,36H,4-7,9,11-13H2,1-3H3,(H2,35,37)/t15-,16+,17+,18-/m1/s1
InChIKeyBAIFZWLKUNNWOS-VSZNYVQBSA-N
XLogP4.82
TPSA101.66 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.08
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 6-[6-chloro-4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-8-fluoro-2-[[(2S,4R)-4-methoxy-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-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-8-fluoro-2-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of 6-[6-chloro-4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-8-fluoro-2-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine (CID 165123806) is 6-[6-chloro-4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-8-fluoro-2-[[(2S,4R)-4-methoxy-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-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-8-fluoro-2-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for 6-[6-chloro-4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-8-fluoro-2-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine is CO[C@@H]1C[C@@H](COc2nc(N3CC[C@H]4CC[C@@H](C3)N4)c3cc(Cl)c(-c4nc(N)cc(C)c4C(F)(F)F)c(F)c3n2)N(C)C1.
What is the InChIKey of 6-[6-chloro-4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-8-fluoro-2-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?
The InChIKey is BAIFZWLKUNNWOS-VSZNYVQBSA-N. The full InChI is InChI=1S/C29H34ClF4N7O2/c1-14-8-21(35)37-26(23(14)29(32,33)34)22-20(30)10-19-25(24(22)31)38-28(43-13-17-9-18(42-3)12-40(17)2)39-27(19)41-7-6-15-4-5-16(11-41)36-15/h8,10,15-18,36H,4-7,9,11-13H2,1-3H3,(H2,35,37)/t15-,16+,17+,18-/m1/s1.
What are the key properties of 6-[6-chloro-4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-8-fluoro-2-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?
6-[6-chloro-4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-8-fluoro-2-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine has a molecular weight of 624.08 g/mol, XLogP of 4.82, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-chloro-4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-8-fluoro-2-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 165123806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).