1-[4-[6-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-1,4-diazepan-1-yl]ethanone

C21H24ClN7O — CID 134816427

IUPAC1-[4-[6-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(c2nc(Nc3cc(C4CC4)[nH]n3)c3cc(Cl)ccc3n2)CC1
InChIInChI=1S/C21H24ClN7O/c1-13(30)28-7-2-8-29(10-9-28)21-23-17-6-5-15(22)11-16(17)20(25-21)24-19-12-18(26-27-19)14-3-4-14/h5-6,11-12,14H,2-4,7-10H2,1H3,(H2,23,24,25,26,27)
InChIKeyPQWMHWNARCGGQC-UHFFFAOYSA-N
MW425.92 g/mol
LogP3.69
Rot. Bonds4

About 1-[4-[6-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-1,4-diazepan-1-yl]ethanone

1-[4-[6-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-1,4-diazepan-1-yl]ethanone (PubChem CID 134816427) has the molecular formula C21H24ClN7O and a molecular weight of 425.92 g/mol. Its IUPAC name is 1-[4-[6-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[6-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-1,4-diazepan-1-yl]ethanone
PubChem CID134816427
Molecular FormulaC21H24ClN7O
Molecular Weight425.92 g/mol
Exact Mass425.17
IUPAC Name1-[4-[6-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(c2nc(Nc3cc(C4CC4)[nH]n3)c3cc(Cl)ccc3n2)CC1
InChIInChI=1S/C21H24ClN7O/c1-13(30)28-7-2-8-29(10-9-28)21-23-17-6-5-15(22)11-16(17)20(25-21)24-19-12-18(26-27-19)14-3-4-14/h5-6,11-12,14H,2-4,7-10H2,1H3,(H2,23,24,25,26,27)
InChIKeyPQWMHWNARCGGQC-UHFFFAOYSA-N
XLogP3.69
TPSA90.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.92
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[6-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-[(3S)-3-methylpiperazin-1-yl]methanone
CID 134817245
6-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-phenylquinazolin-4-amine
CID 134816680
3-[6-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]benzamide
CID 134816434
pentyl (2R)-4-[6-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazoline-2-carbonyl]-2-methylpiperazine-1-carboxylate
CID 150850914
7-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(3S)-3-methylsulfonylpyrrolidin-1-yl]-[1]benzothiolo[3,2-d]pyrimidin-4-amine
CID 170982453
4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-N-methyl-2-pyrrolidin-1-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
CID 170982452
1-[4-(6-chloroquinazolin-4-yl)-1,4-diazepan-1-yl]ethanone
CID 171328778
[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-(3-methylpiperazine-1-carbonyl)quinazolin-6-yl]boronic acid
CID 175214188
N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-pyrrolidin-1-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 58095931
1-[5-[[5-chloro-2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]ethanone
CID 118390098
6-(azetidin-1-yl)-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-(1-methylpyrrolidin-3-yl)-1,3,5-triazine-2,4-diamine
CID 143752054
6-chloro-2-(4-methylpiperazin-1-yl)-N-propan-2-ylquinazolin-4-amine
CID 25178132

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[4-[6-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-1,4-diazepan-1-yl]ethanone (CID 134816427) is 1-[4-[6-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[4-[6-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[4-[6-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCCN(c2nc(Nc3cc(C4CC4)[nH]n3)c3cc(Cl)ccc3n2)CC1.
What is the InChIKey of 1-[4-[6-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-1,4-diazepan-1-yl]ethanone?
The InChIKey is PQWMHWNARCGGQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN7O/c1-13(30)28-7-2-8-29(10-9-28)21-23-17-6-5-15(22)11-16(17)20(25-21)24-19-12-18(26-27-19)14-3-4-14/h5-6,11-12,14H,2-4,7-10H2,1H3,(H2,23,24,25,26,27).
What are the key properties of 1-[4-[6-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-1,4-diazepan-1-yl]ethanone?
1-[4-[6-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 425.92 g/mol, XLogP of 3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 134816427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).