3-[[4-(2-cyclopropyl-4-pyrrolidin-1-ylquinazolin-6-yl)pyrimidin-2-yl]amino]-N-propan-2-ylbenzamide

C29H31N7O — CID 117078568

IUPAC3-[[4-(2-cyclopropyl-4-pyrrolidin-1-ylquinazolin-6-yl)pyrimidin-2-yl]amino]-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1cccc(Nc2nccc(-c3ccc4nc(C5CC5)nc(N5CCCC5)c4c3)n2)c1
InChIInChI=1S/C29H31N7O/c1-18(2)31-28(37)21-6-5-7-22(16-21)32-29-30-13-12-24(34-29)20-10-11-25-23(17-20)27(36-14-3-4-15-36)35-26(33-25)19-8-9-19/h5-7,10-13,16-19H,3-4,8-9,14-15H2,1-2H3,(H,31,37)(H,30,32,34)
InChIKeyDLHXCHCZCJXGRT-UHFFFAOYSA-N
MW493.62 g/mol
LogP5.45
Rot. Bonds7

About 3-[[4-(2-cyclopropyl-4-pyrrolidin-1-ylquinazolin-6-yl)pyrimidin-2-yl]amino]-N-propan-2-ylbenzamide

3-[[4-(2-cyclopropyl-4-pyrrolidin-1-ylquinazolin-6-yl)pyrimidin-2-yl]amino]-N-propan-2-ylbenzamide (PubChem CID 117078568) has the molecular formula C29H31N7O and a molecular weight of 493.62 g/mol. Its IUPAC name is 3-[[4-(2-cyclopropyl-4-pyrrolidin-1-ylquinazolin-6-yl)pyrimidin-2-yl]amino]-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name3-[[4-(2-cyclopropyl-4-pyrrolidin-1-ylquinazolin-6-yl)pyrimidin-2-yl]amino]-N-propan-2-ylbenzamide
PubChem CID117078568
Molecular FormulaC29H31N7O
Molecular Weight493.62 g/mol
Exact Mass493.26
IUPAC Name3-[[4-(2-cyclopropyl-4-pyrrolidin-1-ylquinazolin-6-yl)pyrimidin-2-yl]amino]-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1cccc(Nc2nccc(-c3ccc4nc(C5CC5)nc(N5CCCC5)c4c3)n2)c1
InChIInChI=1S/C29H31N7O/c1-18(2)31-28(37)21-6-5-7-22(16-21)32-29-30-13-12-24(34-29)20-10-11-25-23(17-20)27(36-14-3-4-15-36)35-26(33-25)19-8-9-19/h5-7,10-13,16-19H,3-4,8-9,14-15H2,1-2H3,(H,31,37)(H,30,32,34)
InChIKeyDLHXCHCZCJXGRT-UHFFFAOYSA-N
XLogP5.45
TPSA95.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.62
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-cyclopropyl-4-pyrrolidin-1-ylquinazolin-6-yl)pyrimidin-2-yl]amino]-N-propan-2-ylbenzamide?
The IUPAC name of 3-[[4-(2-cyclopropyl-4-pyrrolidin-1-ylquinazolin-6-yl)pyrimidin-2-yl]amino]-N-propan-2-ylbenzamide (CID 117078568) is 3-[[4-(2-cyclopropyl-4-pyrrolidin-1-ylquinazolin-6-yl)pyrimidin-2-yl]amino]-N-propan-2-ylbenzamide.
What is the SMILES notation for 3-[[4-(2-cyclopropyl-4-pyrrolidin-1-ylquinazolin-6-yl)pyrimidin-2-yl]amino]-N-propan-2-ylbenzamide?
The canonical SMILES for 3-[[4-(2-cyclopropyl-4-pyrrolidin-1-ylquinazolin-6-yl)pyrimidin-2-yl]amino]-N-propan-2-ylbenzamide is CC(C)NC(=O)c1cccc(Nc2nccc(-c3ccc4nc(C5CC5)nc(N5CCCC5)c4c3)n2)c1.
What is the InChIKey of 3-[[4-(2-cyclopropyl-4-pyrrolidin-1-ylquinazolin-6-yl)pyrimidin-2-yl]amino]-N-propan-2-ylbenzamide?
The InChIKey is DLHXCHCZCJXGRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N7O/c1-18(2)31-28(37)21-6-5-7-22(16-21)32-29-30-13-12-24(34-29)20-10-11-25-23(17-20)27(36-14-3-4-15-36)35-26(33-25)19-8-9-19/h5-7,10-13,16-19H,3-4,8-9,14-15H2,1-2H3,(H,31,37)(H,30,32,34).
What are the key properties of 3-[[4-(2-cyclopropyl-4-pyrrolidin-1-ylquinazolin-6-yl)pyrimidin-2-yl]amino]-N-propan-2-ylbenzamide?
3-[[4-(2-cyclopropyl-4-pyrrolidin-1-ylquinazolin-6-yl)pyrimidin-2-yl]amino]-N-propan-2-ylbenzamide has a molecular weight of 493.62 g/mol, XLogP of 5.45, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-cyclopropyl-4-pyrrolidin-1-ylquinazolin-6-yl)pyrimidin-2-yl]amino]-N-propan-2-ylbenzamide is sourced from PubChem (CID 117078568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).