[6-chloro-4-[(5-phenyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-piperazin-1-ylmethanone

C22H20ClN7O — CID 135199042

IUPAC[6-chloro-4-[(5-phenyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-piperazin-1-ylmethanone
SMILESO=C(c1nc(Nc2cc(-c3ccccc3)[nH]n2)c2cc(Cl)ccc2n1)N1CCNCC1
InChIInChI=1S/C22H20ClN7O/c23-15-6-7-17-16(12-15)20(27-21(25-17)22(31)30-10-8-24-9-11-30)26-19-13-18(28-29-19)14-4-2-1-3-5-14/h1-7,12-13,24H,8-11H2,(H2,25,26,27,28,29)
InChIKeyNNBGVCMPADTOET-UHFFFAOYSA-N
MW433.90 g/mol
LogP3.46
Rot. Bonds4

About [6-chloro-4-[(5-phenyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-piperazin-1-ylmethanone

[6-chloro-4-[(5-phenyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-piperazin-1-ylmethanone (PubChem CID 135199042) has the molecular formula C22H20ClN7O and a molecular weight of 433.90 g/mol. Its IUPAC name is [6-chloro-4-[(5-phenyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-piperazin-1-ylmethanone.

Molecular Properties

Compound Name[6-chloro-4-[(5-phenyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-piperazin-1-ylmethanone
PubChem CID135199042
Molecular FormulaC22H20ClN7O
Molecular Weight433.90 g/mol
Exact Mass433.14
IUPAC Name[6-chloro-4-[(5-phenyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-piperazin-1-ylmethanone
SMILESO=C(c1nc(Nc2cc(-c3ccccc3)[nH]n2)c2cc(Cl)ccc2n1)N1CCNCC1
InChIInChI=1S/C22H20ClN7O/c23-15-6-7-17-16(12-15)20(27-21(25-17)22(31)30-10-8-24-9-11-30)26-19-13-18(28-29-19)14-4-2-1-3-5-14/h1-7,12-13,24H,8-11H2,(H2,25,26,27,28,29)
InChIKeyNNBGVCMPADTOET-UHFFFAOYSA-N
XLogP3.46
TPSA98.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.90
LogP ≤ 53.46
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-phenyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-piperazin-1-ylmethanone?
The IUPAC name of [6-chloro-4-[(5-phenyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-piperazin-1-ylmethanone (CID 135199042) is [6-chloro-4-[(5-phenyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-piperazin-1-ylmethanone.
What is the SMILES notation for [6-chloro-4-[(5-phenyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-piperazin-1-ylmethanone?
The canonical SMILES for [6-chloro-4-[(5-phenyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-piperazin-1-ylmethanone is O=C(c1nc(Nc2cc(-c3ccccc3)[nH]n2)c2cc(Cl)ccc2n1)N1CCNCC1.
What is the InChIKey of [6-chloro-4-[(5-phenyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-piperazin-1-ylmethanone?
The InChIKey is NNBGVCMPADTOET-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN7O/c23-15-6-7-17-16(12-15)20(27-21(25-17)22(31)30-10-8-24-9-11-30)26-19-13-18(28-29-19)14-4-2-1-3-5-14/h1-7,12-13,24H,8-11H2,(H2,25,26,27,28,29).
What are the key properties of [6-chloro-4-[(5-phenyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-piperazin-1-ylmethanone?
[6-chloro-4-[(5-phenyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-piperazin-1-ylmethanone has a molecular weight of 433.90 g/mol, XLogP of 3.46, 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-phenyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-piperazin-1-ylmethanone is sourced from PubChem (CID 135199042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).