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

C21H24ClN7O — CID 135198771

IUPAC[6-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-(3,5-dimethylpiperazin-1-yl)methanone
SMILESCC1CN(C(=O)c2nc(Nc3cc(C4CC4)[nH]n3)c3cc(Cl)ccc3n2)CC(C)N1
InChIInChI=1S/C21H24ClN7O/c1-11-9-29(10-12(2)23-11)21(30)20-24-16-6-5-14(22)7-15(16)19(26-20)25-18-8-17(27-28-18)13-3-4-13/h5-8,11-13,23H,3-4,9-10H2,1-2H3,(H2,24,25,26,27,28)
InChIKeyVIRGBRQFVJELSV-UHFFFAOYSA-N
MW425.92 g/mol
LogP3.45
Rot. Bonds4

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

[6-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-(3,5-dimethylpiperazin-1-yl)methanone (PubChem CID 135198771) has the molecular formula C21H24ClN7O and a molecular weight of 425.92 g/mol. Its IUPAC name is [6-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-(3,5-dimethylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[6-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-(3,5-dimethylpiperazin-1-yl)methanone
PubChem CID135198771
Molecular FormulaC21H24ClN7O
Molecular Weight425.92 g/mol
Exact Mass425.17
IUPAC Name[6-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-(3,5-dimethylpiperazin-1-yl)methanone
SMILESCC1CN(C(=O)c2nc(Nc3cc(C4CC4)[nH]n3)c3cc(Cl)ccc3n2)CC(C)N1
InChIInChI=1S/C21H24ClN7O/c1-11-9-29(10-12(2)23-11)21(30)20-24-16-6-5-14(22)7-15(16)19(26-20)25-18-8-17(27-28-18)13-3-4-13/h5-8,11-13,23H,3-4,9-10H2,1-2H3,(H2,24,25,26,27,28)
InChIKeyVIRGBRQFVJELSV-UHFFFAOYSA-N
XLogP3.45
TPSA98.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.92
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

[6-chloranyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-[(3R)-3-methylpiperazin-1-yl]methanone
CID 132274772
[6-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-[(3R)-3-methylpiperazin-1-yl]methanone
CID 137348710
[6-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-[(3S)-3-methylpiperazin-1-yl]methanone
CID 134817245
(4-aminopiperidin-1-yl)-[6-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]methanone
CID 135198759
[6-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-[4-(methylamino)piperidin-1-yl]methanone
CID 135198764
[6-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-piperazin-1-ylmethanone
CID 135198778
[6-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 135198783
[6-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-piperazin-1-ylmethanone
CID 135198787
[6-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-[(3S)-3-methylpiperazin-1-yl]methanone
CID 135198795
[6-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-[(2R)-2-methylpiperazin-1-yl]methanone
CID 135198796
[6-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-[(3R)-3-ethylpiperazin-1-yl]methanone
CID 135198799
[6-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-(3,5-dimethylpiperazin-1-yl)methanone
CID 135198838

Frequently Asked Questions

What is the IUPAC name of [6-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-(3,5-dimethylpiperazin-1-yl)methanone?
The IUPAC name of [6-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-(3,5-dimethylpiperazin-1-yl)methanone (CID 135198771) is [6-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-(3,5-dimethylpiperazin-1-yl)methanone.
What is the SMILES notation for [6-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-(3,5-dimethylpiperazin-1-yl)methanone?
The canonical SMILES for [6-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-(3,5-dimethylpiperazin-1-yl)methanone is CC1CN(C(=O)c2nc(Nc3cc(C4CC4)[nH]n3)c3cc(Cl)ccc3n2)CC(C)N1.
What is the InChIKey of [6-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-(3,5-dimethylpiperazin-1-yl)methanone?
The InChIKey is VIRGBRQFVJELSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN7O/c1-11-9-29(10-12(2)23-11)21(30)20-24-16-6-5-14(22)7-15(16)19(26-20)25-18-8-17(27-28-18)13-3-4-13/h5-8,11-13,23H,3-4,9-10H2,1-2H3,(H2,24,25,26,27,28).
What are the key properties of [6-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-(3,5-dimethylpiperazin-1-yl)methanone?
[6-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-(3,5-dimethylpiperazin-1-yl)methanone has a molecular weight of 425.92 g/mol, XLogP of 3.45, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-(3,5-dimethylpiperazin-1-yl)methanone is sourced from PubChem (CID 135198771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).