4-[[1-[3-[(5-cyclopropyl-1H-pyrazole-3-carbonyl)amino]phenyl]-3-pyrrolidin-1-ylpropyl]amino]quinazoline-8-carboxamide

C29H32N8O2 — CID 66763530

IUPAC4-[[1-[3-[(5-cyclopropyl-1H-pyrazole-3-carbonyl)amino]phenyl]-3-pyrrolidin-1-ylpropyl]amino]quinazoline-8-carboxamide
SMILESNC(=O)c1cccc2c(NC(CCN3CCCC3)c3cccc(NC(=O)c4cc(C5CC5)[nH]n4)c3)ncnc12
InChIInChI=1S/C29H32N8O2/c30-27(38)21-7-4-8-22-26(21)31-17-32-28(22)34-23(11-14-37-12-1-2-13-37)19-5-3-6-20(15-19)33-29(39)25-16-24(35-36-25)18-9-10-18/h3-8,15-18,23H,1-2,9-14H2,(H2,30,38)(H,33,39)(H,35,36)(H,31,32,34)
InChIKeyGBUFYIYCFQABTC-UHFFFAOYSA-N
MW524.63 g/mol
LogP4.22
Rot. Bonds10

About 4-[[1-[3-[(5-cyclopropyl-1H-pyrazole-3-carbonyl)amino]phenyl]-3-pyrrolidin-1-ylpropyl]amino]quinazoline-8-carboxamide

4-[[1-[3-[(5-cyclopropyl-1H-pyrazole-3-carbonyl)amino]phenyl]-3-pyrrolidin-1-ylpropyl]amino]quinazoline-8-carboxamide (PubChem CID 66763530) has the molecular formula C29H32N8O2 and a molecular weight of 524.63 g/mol. Its IUPAC name is 4-[[1-[3-[(5-cyclopropyl-1H-pyrazole-3-carbonyl)amino]phenyl]-3-pyrrolidin-1-ylpropyl]amino]quinazoline-8-carboxamide.

Molecular Properties

Compound Name4-[[1-[3-[(5-cyclopropyl-1H-pyrazole-3-carbonyl)amino]phenyl]-3-pyrrolidin-1-ylpropyl]amino]quinazoline-8-carboxamide
PubChem CID66763530
Molecular FormulaC29H32N8O2
Molecular Weight524.63 g/mol
Exact Mass524.26
IUPAC Name4-[[1-[3-[(5-cyclopropyl-1H-pyrazole-3-carbonyl)amino]phenyl]-3-pyrrolidin-1-ylpropyl]amino]quinazoline-8-carboxamide
SMILESNC(=O)c1cccc2c(NC(CCN3CCCC3)c3cccc(NC(=O)c4cc(C5CC5)[nH]n4)c3)ncnc12
InChIInChI=1S/C29H32N8O2/c30-27(38)21-7-4-8-22-26(21)31-17-32-28(22)34-23(11-14-37-12-1-2-13-37)19-5-3-6-20(15-19)33-29(39)25-16-24(35-36-25)18-9-10-18/h3-8,15-18,23H,1-2,9-14H2,(H2,30,38)(H,33,39)(H,35,36)(H,31,32,34)
InChIKeyGBUFYIYCFQABTC-UHFFFAOYSA-N
XLogP4.22
TPSA141.92 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.63
LogP ≤ 54.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[3-[(5-cyclopropyl-1H-pyrazole-3-carbonyl)amino]phenyl]-3-pyrrolidin-1-ylpropyl]amino]quinazoline-8-carboxamide?
The IUPAC name of 4-[[1-[3-[(5-cyclopropyl-1H-pyrazole-3-carbonyl)amino]phenyl]-3-pyrrolidin-1-ylpropyl]amino]quinazoline-8-carboxamide (CID 66763530) is 4-[[1-[3-[(5-cyclopropyl-1H-pyrazole-3-carbonyl)amino]phenyl]-3-pyrrolidin-1-ylpropyl]amino]quinazoline-8-carboxamide.
What is the SMILES notation for 4-[[1-[3-[(5-cyclopropyl-1H-pyrazole-3-carbonyl)amino]phenyl]-3-pyrrolidin-1-ylpropyl]amino]quinazoline-8-carboxamide?
The canonical SMILES for 4-[[1-[3-[(5-cyclopropyl-1H-pyrazole-3-carbonyl)amino]phenyl]-3-pyrrolidin-1-ylpropyl]amino]quinazoline-8-carboxamide is NC(=O)c1cccc2c(NC(CCN3CCCC3)c3cccc(NC(=O)c4cc(C5CC5)[nH]n4)c3)ncnc12.
What is the InChIKey of 4-[[1-[3-[(5-cyclopropyl-1H-pyrazole-3-carbonyl)amino]phenyl]-3-pyrrolidin-1-ylpropyl]amino]quinazoline-8-carboxamide?
The InChIKey is GBUFYIYCFQABTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N8O2/c30-27(38)21-7-4-8-22-26(21)31-17-32-28(22)34-23(11-14-37-12-1-2-13-37)19-5-3-6-20(15-19)33-29(39)25-16-24(35-36-25)18-9-10-18/h3-8,15-18,23H,1-2,9-14H2,(H2,30,38)(H,33,39)(H,35,36)(H,31,32,34).
What are the key properties of 4-[[1-[3-[(5-cyclopropyl-1H-pyrazole-3-carbonyl)amino]phenyl]-3-pyrrolidin-1-ylpropyl]amino]quinazoline-8-carboxamide?
4-[[1-[3-[(5-cyclopropyl-1H-pyrazole-3-carbonyl)amino]phenyl]-3-pyrrolidin-1-ylpropyl]amino]quinazoline-8-carboxamide has a molecular weight of 524.63 g/mol, XLogP of 4.22, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[3-[(5-cyclopropyl-1H-pyrazole-3-carbonyl)amino]phenyl]-3-pyrrolidin-1-ylpropyl]amino]quinazoline-8-carboxamide is sourced from PubChem (CID 66763530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).