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

C19H20BrN7O — CID 135198800

IUPAC[6-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-piperazin-1-ylmethanone
SMILESO=C(c1nc(Nc2cc(C3CC3)[nH]n2)c2cc(Br)ccc2n1)N1CCNCC1
InChIInChI=1S/C19H20BrN7O/c20-12-3-4-14-13(9-12)17(23-16-10-15(25-26-16)11-1-2-11)24-18(22-14)19(28)27-7-5-21-6-8-27/h3-4,9-11,21H,1-2,5-8H2,(H2,22,23,24,25,26)
InChIKeyHHTRGNXIKRLNFZ-UHFFFAOYSA-N
MW442.32 g/mol
LogP2.78
Rot. Bonds4

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

[6-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-piperazin-1-ylmethanone (PubChem CID 135198800) has the molecular formula C19H20BrN7O and a molecular weight of 442.32 g/mol. Its IUPAC name is [6-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-piperazin-1-ylmethanone.

Molecular Properties

Compound Name[6-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-piperazin-1-ylmethanone
PubChem CID135198800
Molecular FormulaC19H20BrN7O
Molecular Weight442.32 g/mol
Exact Mass441.09
IUPAC Name[6-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-piperazin-1-ylmethanone
SMILESO=C(c1nc(Nc2cc(C3CC3)[nH]n2)c2cc(Br)ccc2n1)N1CCNCC1
InChIInChI=1S/C19H20BrN7O/c20-12-3-4-14-13(9-12)17(23-16-10-15(25-26-16)11-1-2-11)24-18(22-14)19(28)27-7-5-21-6-8-27/h3-4,9-11,21H,1-2,5-8H2,(H2,22,23,24,25,26)
InChIKeyHHTRGNXIKRLNFZ-UHFFFAOYSA-N
XLogP2.78
TPSA98.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.32
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [6-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-piperazin-1-ylmethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [6-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-piperazin-1-ylmethanone?
The IUPAC name of [6-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-piperazin-1-ylmethanone (CID 135198800) is [6-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-piperazin-1-ylmethanone.
What is the SMILES notation for [6-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-piperazin-1-ylmethanone?
The canonical SMILES for [6-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-piperazin-1-ylmethanone is O=C(c1nc(Nc2cc(C3CC3)[nH]n2)c2cc(Br)ccc2n1)N1CCNCC1.
What is the InChIKey of [6-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-piperazin-1-ylmethanone?
The InChIKey is HHTRGNXIKRLNFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN7O/c20-12-3-4-14-13(9-12)17(23-16-10-15(25-26-16)11-1-2-11)24-18(22-14)19(28)27-7-5-21-6-8-27/h3-4,9-11,21H,1-2,5-8H2,(H2,22,23,24,25,26).
What are the key properties of [6-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-piperazin-1-ylmethanone?
[6-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-piperazin-1-ylmethanone has a molecular weight of 442.32 g/mol, XLogP of 2.78, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-piperazin-1-ylmethanone is sourced from PubChem (CID 135198800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).