2-fluoro-4-[2-(pyrrolidin-3-ylmethylamino)-6-(2,4,6-trimethylphenyl)quinazolin-4-yl]benzonitrile

C29H28FN5 — CID 175425564

IUPAC2-fluoro-4-[2-(pyrrolidin-3-ylmethylamino)-6-(2,4,6-trimethylphenyl)quinazolin-4-yl]benzonitrile
SMILESCc1cc(C)c(-c2ccc3nc(NCC4CCNC4)nc(-c4ccc(C#N)c(F)c4)c3c2)c(C)c1
InChIInChI=1S/C29H28FN5/c1-17-10-18(2)27(19(3)11-17)21-6-7-26-24(12-21)28(22-4-5-23(14-31)25(30)13-22)35-29(34-26)33-16-20-8-9-32-15-20/h4-7,10-13,20,32H,8-9,15-16H2,1-3H3,(H,33,34,35)
InChIKeyNRNUHWRUOTWRMO-UHFFFAOYSA-N
MW465.58 g/mol
LogP5.92
Rot. Bonds5

About 2-fluoro-4-[2-(pyrrolidin-3-ylmethylamino)-6-(2,4,6-trimethylphenyl)quinazolin-4-yl]benzonitrile

2-fluoro-4-[2-(pyrrolidin-3-ylmethylamino)-6-(2,4,6-trimethylphenyl)quinazolin-4-yl]benzonitrile (PubChem CID 175425564) has the molecular formula C29H28FN5 and a molecular weight of 465.58 g/mol. Its IUPAC name is 2-fluoro-4-[2-(pyrrolidin-3-ylmethylamino)-6-(2,4,6-trimethylphenyl)quinazolin-4-yl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[2-(pyrrolidin-3-ylmethylamino)-6-(2,4,6-trimethylphenyl)quinazolin-4-yl]benzonitrile
PubChem CID175425564
Molecular FormulaC29H28FN5
Molecular Weight465.58 g/mol
Exact Mass465.23
IUPAC Name2-fluoro-4-[2-(pyrrolidin-3-ylmethylamino)-6-(2,4,6-trimethylphenyl)quinazolin-4-yl]benzonitrile
SMILESCc1cc(C)c(-c2ccc3nc(NCC4CCNC4)nc(-c4ccc(C#N)c(F)c4)c3c2)c(C)c1
InChIInChI=1S/C29H28FN5/c1-17-10-18(2)27(19(3)11-17)21-6-7-26-24(12-21)28(22-4-5-23(14-31)25(30)13-22)35-29(34-26)33-16-20-8-9-32-15-20/h4-7,10-13,20,32H,8-9,15-16H2,1-3H3,(H,33,34,35)
InChIKeyNRNUHWRUOTWRMO-UHFFFAOYSA-N
XLogP5.92
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.58
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[2-(pyrrolidin-3-ylmethylamino)-6-(2,4,6-trimethylphenyl)quinazolin-4-yl]benzonitrile?
The IUPAC name of 2-fluoro-4-[2-(pyrrolidin-3-ylmethylamino)-6-(2,4,6-trimethylphenyl)quinazolin-4-yl]benzonitrile (CID 175425564) is 2-fluoro-4-[2-(pyrrolidin-3-ylmethylamino)-6-(2,4,6-trimethylphenyl)quinazolin-4-yl]benzonitrile.
What is the SMILES notation for 2-fluoro-4-[2-(pyrrolidin-3-ylmethylamino)-6-(2,4,6-trimethylphenyl)quinazolin-4-yl]benzonitrile?
The canonical SMILES for 2-fluoro-4-[2-(pyrrolidin-3-ylmethylamino)-6-(2,4,6-trimethylphenyl)quinazolin-4-yl]benzonitrile is Cc1cc(C)c(-c2ccc3nc(NCC4CCNC4)nc(-c4ccc(C#N)c(F)c4)c3c2)c(C)c1.
What is the InChIKey of 2-fluoro-4-[2-(pyrrolidin-3-ylmethylamino)-6-(2,4,6-trimethylphenyl)quinazolin-4-yl]benzonitrile?
The InChIKey is NRNUHWRUOTWRMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN5/c1-17-10-18(2)27(19(3)11-17)21-6-7-26-24(12-21)28(22-4-5-23(14-31)25(30)13-22)35-29(34-26)33-16-20-8-9-32-15-20/h4-7,10-13,20,32H,8-9,15-16H2,1-3H3,(H,33,34,35).
What are the key properties of 2-fluoro-4-[2-(pyrrolidin-3-ylmethylamino)-6-(2,4,6-trimethylphenyl)quinazolin-4-yl]benzonitrile?
2-fluoro-4-[2-(pyrrolidin-3-ylmethylamino)-6-(2,4,6-trimethylphenyl)quinazolin-4-yl]benzonitrile has a molecular weight of 465.58 g/mol, XLogP of 5.92, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[2-(pyrrolidin-3-ylmethylamino)-6-(2,4,6-trimethylphenyl)quinazolin-4-yl]benzonitrile is sourced from PubChem (CID 175425564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).