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

C21H24ClN7O — CID 135198799

IUPAC[6-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-[(3R)-3-ethylpiperazin-1-yl]methanone
SMILESCC[C@@H]1CN(C(=O)c2nc(Nc3cc(C4CC4)[nH]n3)c3cc(Cl)ccc3n2)CCN1
InChIInChI=1S/C21H24ClN7O/c1-2-14-11-29(8-7-23-14)21(30)20-24-16-6-5-13(22)9-15(16)19(26-20)25-18-10-17(27-28-18)12-3-4-12/h5-6,9-10,12,14,23H,2-4,7-8,11H2,1H3,(H2,24,25,26,27,28)/t14-/m1/s1
InChIKeyBDWUEWMICRZPSU-CQSZACIVSA-N
MW425.92 g/mol
LogP3.45
Rot. Bonds5

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

[6-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-[(3R)-3-ethylpiperazin-1-yl]methanone (PubChem CID 135198799) 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]-[(3R)-3-ethylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name[6-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-[(3R)-3-ethylpiperazin-1-yl]methanone
PubChem CID135198799
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]-[(3R)-3-ethylpiperazin-1-yl]methanone
SMILESCC[C@@H]1CN(C(=O)c2nc(Nc3cc(C4CC4)[nH]n3)c3cc(Cl)ccc3n2)CCN1
InChIInChI=1S/C21H24ClN7O/c1-2-14-11-29(8-7-23-14)21(30)20-24-16-6-5-13(22)9-15(16)19(26-20)25-18-10-17(27-28-18)12-3-4-12/h5-6,9-10,12,14,23H,2-4,7-8,11H2,1H3,(H2,24,25,26,27,28)/t14-/m1/s1
InChIKeyBDWUEWMICRZPSU-CQSZACIVSA-N
XLogP3.45
TPSA98.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
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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Frequently Asked Questions

What is the IUPAC name of [6-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-[(3R)-3-ethylpiperazin-1-yl]methanone?
The IUPAC name of [6-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-[(3R)-3-ethylpiperazin-1-yl]methanone (CID 135198799) is [6-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-[(3R)-3-ethylpiperazin-1-yl]methanone.
What is the SMILES notation for [6-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-[(3R)-3-ethylpiperazin-1-yl]methanone?
The canonical SMILES for [6-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-[(3R)-3-ethylpiperazin-1-yl]methanone is CC[C@@H]1CN(C(=O)c2nc(Nc3cc(C4CC4)[nH]n3)c3cc(Cl)ccc3n2)CCN1.
What is the InChIKey of [6-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-[(3R)-3-ethylpiperazin-1-yl]methanone?
The InChIKey is BDWUEWMICRZPSU-CQSZACIVSA-N. The full InChI is InChI=1S/C21H24ClN7O/c1-2-14-11-29(8-7-23-14)21(30)20-24-16-6-5-13(22)9-15(16)19(26-20)25-18-10-17(27-28-18)12-3-4-12/h5-6,9-10,12,14,23H,2-4,7-8,11H2,1H3,(H2,24,25,26,27,28)/t14-/m1/s1.
What are the key properties of [6-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-[(3R)-3-ethylpiperazin-1-yl]methanone?
[6-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-[(3R)-3-ethylpiperazin-1-yl]methanone has a molecular weight of 425.92 g/mol, XLogP of 3.45, 5 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]-[(3R)-3-ethylpiperazin-1-yl]methanone is sourced from PubChem (CID 135198799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).