4-[[5-fluoro-4-(2-pyrrolidin-1-ylquinazolin-6-yl)pyrimidin-2-yl]amino]-N-propan-2-ylbenzamide

C26H26FN7O — CID 177381740

IUPAC4-[[5-fluoro-4-(2-pyrrolidin-1-ylquinazolin-6-yl)pyrimidin-2-yl]amino]-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1ccc(Nc2ncc(F)c(-c3ccc4nc(N5CCCC5)ncc4c3)n2)cc1
InChIInChI=1S/C26H26FN7O/c1-16(2)30-24(35)17-5-8-20(9-6-17)31-25-28-15-21(27)23(33-25)18-7-10-22-19(13-18)14-29-26(32-22)34-11-3-4-12-34/h5-10,13-16H,3-4,11-12H2,1-2H3,(H,30,35)(H,28,31,33)
InChIKeyFYJXMEVBZJEXMO-UHFFFAOYSA-N
MW471.54 g/mol
LogP4.71
Rot. Bonds6

About 4-[[5-fluoro-4-(2-pyrrolidin-1-ylquinazolin-6-yl)pyrimidin-2-yl]amino]-N-propan-2-ylbenzamide

4-[[5-fluoro-4-(2-pyrrolidin-1-ylquinazolin-6-yl)pyrimidin-2-yl]amino]-N-propan-2-ylbenzamide (PubChem CID 177381740) has the molecular formula C26H26FN7O and a molecular weight of 471.54 g/mol. Its IUPAC name is 4-[[5-fluoro-4-(2-pyrrolidin-1-ylquinazolin-6-yl)pyrimidin-2-yl]amino]-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name4-[[5-fluoro-4-(2-pyrrolidin-1-ylquinazolin-6-yl)pyrimidin-2-yl]amino]-N-propan-2-ylbenzamide
PubChem CID177381740
Molecular FormulaC26H26FN7O
Molecular Weight471.54 g/mol
Exact Mass471.22
IUPAC Name4-[[5-fluoro-4-(2-pyrrolidin-1-ylquinazolin-6-yl)pyrimidin-2-yl]amino]-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1ccc(Nc2ncc(F)c(-c3ccc4nc(N5CCCC5)ncc4c3)n2)cc1
InChIInChI=1S/C26H26FN7O/c1-16(2)30-24(35)17-5-8-20(9-6-17)31-25-28-15-21(27)23(33-25)18-7-10-22-19(13-18)14-29-26(32-22)34-11-3-4-12-34/h5-10,13-16H,3-4,11-12H2,1-2H3,(H,30,35)(H,28,31,33)
InChIKeyFYJXMEVBZJEXMO-UHFFFAOYSA-N
XLogP4.71
TPSA95.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.54
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-fluoro-4-(2-pyrrolidin-1-ylquinazolin-6-yl)pyrimidin-2-yl]amino]-N-propan-2-ylbenzamide?
The IUPAC name of 4-[[5-fluoro-4-(2-pyrrolidin-1-ylquinazolin-6-yl)pyrimidin-2-yl]amino]-N-propan-2-ylbenzamide (CID 177381740) is 4-[[5-fluoro-4-(2-pyrrolidin-1-ylquinazolin-6-yl)pyrimidin-2-yl]amino]-N-propan-2-ylbenzamide.
What is the SMILES notation for 4-[[5-fluoro-4-(2-pyrrolidin-1-ylquinazolin-6-yl)pyrimidin-2-yl]amino]-N-propan-2-ylbenzamide?
The canonical SMILES for 4-[[5-fluoro-4-(2-pyrrolidin-1-ylquinazolin-6-yl)pyrimidin-2-yl]amino]-N-propan-2-ylbenzamide is CC(C)NC(=O)c1ccc(Nc2ncc(F)c(-c3ccc4nc(N5CCCC5)ncc4c3)n2)cc1.
What is the InChIKey of 4-[[5-fluoro-4-(2-pyrrolidin-1-ylquinazolin-6-yl)pyrimidin-2-yl]amino]-N-propan-2-ylbenzamide?
The InChIKey is FYJXMEVBZJEXMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN7O/c1-16(2)30-24(35)17-5-8-20(9-6-17)31-25-28-15-21(27)23(33-25)18-7-10-22-19(13-18)14-29-26(32-22)34-11-3-4-12-34/h5-10,13-16H,3-4,11-12H2,1-2H3,(H,30,35)(H,28,31,33).
What are the key properties of 4-[[5-fluoro-4-(2-pyrrolidin-1-ylquinazolin-6-yl)pyrimidin-2-yl]amino]-N-propan-2-ylbenzamide?
4-[[5-fluoro-4-(2-pyrrolidin-1-ylquinazolin-6-yl)pyrimidin-2-yl]amino]-N-propan-2-ylbenzamide has a molecular weight of 471.54 g/mol, XLogP of 4.71, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-fluoro-4-(2-pyrrolidin-1-ylquinazolin-6-yl)pyrimidin-2-yl]amino]-N-propan-2-ylbenzamide is sourced from PubChem (CID 177381740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).