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

C29H33N9O2 — CID 66762026

IUPAC4-[[1-[3-[(5-cyclopropyl-1H-pyrazole-3-carbonyl)amino]phenyl]-3-piperazin-1-ylpropyl]amino]quinazoline-8-carboxamide
SMILESNC(=O)c1cccc2c(NC(CCN3CCNCC3)c3cccc(NC(=O)c4cc(C5CC5)[nH]n4)c3)ncnc12
InChIInChI=1S/C29H33N9O2/c30-27(39)21-5-2-6-22-26(21)32-17-33-28(22)35-23(9-12-38-13-10-31-11-14-38)19-3-1-4-20(15-19)34-29(40)25-16-24(36-37-25)18-7-8-18/h1-6,15-18,23,31H,7-14H2,(H2,30,39)(H,34,40)(H,36,37)(H,32,33,35)
InChIKeyKWGUGEXJHZQQOC-UHFFFAOYSA-N
MW539.64 g/mol
LogP3.03
Rot. Bonds10

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

4-[[1-[3-[(5-cyclopropyl-1H-pyrazole-3-carbonyl)amino]phenyl]-3-piperazin-1-ylpropyl]amino]quinazoline-8-carboxamide (PubChem CID 66762026) has the molecular formula C29H33N9O2 and a molecular weight of 539.64 g/mol. Its IUPAC name is 4-[[1-[3-[(5-cyclopropyl-1H-pyrazole-3-carbonyl)amino]phenyl]-3-piperazin-1-ylpropyl]amino]quinazoline-8-carboxamide.

Molecular Properties

Compound Name4-[[1-[3-[(5-cyclopropyl-1H-pyrazole-3-carbonyl)amino]phenyl]-3-piperazin-1-ylpropyl]amino]quinazoline-8-carboxamide
PubChem CID66762026
Molecular FormulaC29H33N9O2
Molecular Weight539.64 g/mol
Exact Mass539.28
IUPAC Name4-[[1-[3-[(5-cyclopropyl-1H-pyrazole-3-carbonyl)amino]phenyl]-3-piperazin-1-ylpropyl]amino]quinazoline-8-carboxamide
SMILESNC(=O)c1cccc2c(NC(CCN3CCNCC3)c3cccc(NC(=O)c4cc(C5CC5)[nH]n4)c3)ncnc12
InChIInChI=1S/C29H33N9O2/c30-27(39)21-5-2-6-22-26(21)32-17-33-28(22)35-23(9-12-38-13-10-31-11-14-38)19-3-1-4-20(15-19)34-29(40)25-16-24(36-37-25)18-7-8-18/h1-6,15-18,23,31H,7-14H2,(H2,30,39)(H,34,40)(H,36,37)(H,32,33,35)
InChIKeyKWGUGEXJHZQQOC-UHFFFAOYSA-N
XLogP3.03
TPSA153.95 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.64
LogP ≤ 53.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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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-piperazin-1-ylpropyl]amino]quinazoline-8-carboxamide?
The IUPAC name of 4-[[1-[3-[(5-cyclopropyl-1H-pyrazole-3-carbonyl)amino]phenyl]-3-piperazin-1-ylpropyl]amino]quinazoline-8-carboxamide (CID 66762026) is 4-[[1-[3-[(5-cyclopropyl-1H-pyrazole-3-carbonyl)amino]phenyl]-3-piperazin-1-ylpropyl]amino]quinazoline-8-carboxamide.
What is the SMILES notation for 4-[[1-[3-[(5-cyclopropyl-1H-pyrazole-3-carbonyl)amino]phenyl]-3-piperazin-1-ylpropyl]amino]quinazoline-8-carboxamide?
The canonical SMILES for 4-[[1-[3-[(5-cyclopropyl-1H-pyrazole-3-carbonyl)amino]phenyl]-3-piperazin-1-ylpropyl]amino]quinazoline-8-carboxamide is NC(=O)c1cccc2c(NC(CCN3CCNCC3)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-piperazin-1-ylpropyl]amino]quinazoline-8-carboxamide?
The InChIKey is KWGUGEXJHZQQOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N9O2/c30-27(39)21-5-2-6-22-26(21)32-17-33-28(22)35-23(9-12-38-13-10-31-11-14-38)19-3-1-4-20(15-19)34-29(40)25-16-24(36-37-25)18-7-8-18/h1-6,15-18,23,31H,7-14H2,(H2,30,39)(H,34,40)(H,36,37)(H,32,33,35).
What are the key properties of 4-[[1-[3-[(5-cyclopropyl-1H-pyrazole-3-carbonyl)amino]phenyl]-3-piperazin-1-ylpropyl]amino]quinazoline-8-carboxamide?
4-[[1-[3-[(5-cyclopropyl-1H-pyrazole-3-carbonyl)amino]phenyl]-3-piperazin-1-ylpropyl]amino]quinazoline-8-carboxamide has a molecular weight of 539.64 g/mol, XLogP of 3.03, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[3-[(5-cyclopropyl-1H-pyrazole-3-carbonyl)amino]phenyl]-3-piperazin-1-ylpropyl]amino]quinazoline-8-carboxamide is sourced from PubChem (CID 66762026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).