2-fluoro-4-[6-(2-methylphenyl)-2-[[(3R)-pyrrolidin-3-yl]methylamino]quinazolin-4-yl]benzonitrile

C27H24FN5 — CID 168865916

IUPAC2-fluoro-4-[6-(2-methylphenyl)-2-[[(3R)-pyrrolidin-3-yl]methylamino]quinazolin-4-yl]benzonitrile
SMILESCc1ccccc1-c1ccc2nc(NC[C@@H]3CCNC3)nc(-c3ccc(C#N)c(F)c3)c2c1
InChIInChI=1S/C27H24FN5/c1-17-4-2-3-5-22(17)19-8-9-25-23(12-19)26(20-6-7-21(14-29)24(28)13-20)33-27(32-25)31-16-18-10-11-30-15-18/h2-9,12-13,18,30H,10-11,15-16H2,1H3,(H,31,32,33)/t18-/m1/s1
InChIKeyUELSEPHRJRVUKZ-GOSISDBHSA-N
MW437.52 g/mol
LogP5.30
Rot. Bonds5

About 2-fluoro-4-[6-(2-methylphenyl)-2-[[(3R)-pyrrolidin-3-yl]methylamino]quinazolin-4-yl]benzonitrile

2-fluoro-4-[6-(2-methylphenyl)-2-[[(3R)-pyrrolidin-3-yl]methylamino]quinazolin-4-yl]benzonitrile (PubChem CID 168865916) has the molecular formula C27H24FN5 and a molecular weight of 437.52 g/mol. Its IUPAC name is 2-fluoro-4-[6-(2-methylphenyl)-2-[[(3R)-pyrrolidin-3-yl]methylamino]quinazolin-4-yl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[6-(2-methylphenyl)-2-[[(3R)-pyrrolidin-3-yl]methylamino]quinazolin-4-yl]benzonitrile
PubChem CID168865916
Molecular FormulaC27H24FN5
Molecular Weight437.52 g/mol
Exact Mass437.20
IUPAC Name2-fluoro-4-[6-(2-methylphenyl)-2-[[(3R)-pyrrolidin-3-yl]methylamino]quinazolin-4-yl]benzonitrile
SMILESCc1ccccc1-c1ccc2nc(NC[C@@H]3CCNC3)nc(-c3ccc(C#N)c(F)c3)c2c1
InChIInChI=1S/C27H24FN5/c1-17-4-2-3-5-22(17)19-8-9-25-23(12-19)26(20-6-7-21(14-29)24(28)13-20)33-27(32-25)31-16-18-10-11-30-15-18/h2-9,12-13,18,30H,10-11,15-16H2,1H3,(H,31,32,33)/t18-/m1/s1
InChIKeyUELSEPHRJRVUKZ-GOSISDBHSA-N
XLogP5.30
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.52
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[6-(2-methylphenyl)-2-[[(3R)-pyrrolidin-3-yl]methylamino]quinazolin-4-yl]benzonitrile?
The IUPAC name of 2-fluoro-4-[6-(2-methylphenyl)-2-[[(3R)-pyrrolidin-3-yl]methylamino]quinazolin-4-yl]benzonitrile (CID 168865916) is 2-fluoro-4-[6-(2-methylphenyl)-2-[[(3R)-pyrrolidin-3-yl]methylamino]quinazolin-4-yl]benzonitrile.
What is the SMILES notation for 2-fluoro-4-[6-(2-methylphenyl)-2-[[(3R)-pyrrolidin-3-yl]methylamino]quinazolin-4-yl]benzonitrile?
The canonical SMILES for 2-fluoro-4-[6-(2-methylphenyl)-2-[[(3R)-pyrrolidin-3-yl]methylamino]quinazolin-4-yl]benzonitrile is Cc1ccccc1-c1ccc2nc(NC[C@@H]3CCNC3)nc(-c3ccc(C#N)c(F)c3)c2c1.
What is the InChIKey of 2-fluoro-4-[6-(2-methylphenyl)-2-[[(3R)-pyrrolidin-3-yl]methylamino]quinazolin-4-yl]benzonitrile?
The InChIKey is UELSEPHRJRVUKZ-GOSISDBHSA-N. The full InChI is InChI=1S/C27H24FN5/c1-17-4-2-3-5-22(17)19-8-9-25-23(12-19)26(20-6-7-21(14-29)24(28)13-20)33-27(32-25)31-16-18-10-11-30-15-18/h2-9,12-13,18,30H,10-11,15-16H2,1H3,(H,31,32,33)/t18-/m1/s1.
What are the key properties of 2-fluoro-4-[6-(2-methylphenyl)-2-[[(3R)-pyrrolidin-3-yl]methylamino]quinazolin-4-yl]benzonitrile?
2-fluoro-4-[6-(2-methylphenyl)-2-[[(3R)-pyrrolidin-3-yl]methylamino]quinazolin-4-yl]benzonitrile has a molecular weight of 437.52 g/mol, XLogP of 5.30, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[6-(2-methylphenyl)-2-[[(3R)-pyrrolidin-3-yl]methylamino]quinazolin-4-yl]benzonitrile is sourced from PubChem (CID 168865916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).