[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-(3-methylpiperazine-1-carbonyl)quinazolin-6-yl]boronic acid

C20H24BN7O3 — CID 175214188

IUPAC[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-(3-methylpiperazine-1-carbonyl)quinazolin-6-yl]boronic acid
SMILESCC1CN(C(=O)c2nc(Nc3cc(C4CC4)[nH]n3)c3cc(B(O)O)ccc3n2)CCN1
InChIInChI=1S/C20H24BN7O3/c1-11-10-28(7-6-22-11)20(29)19-23-15-5-4-13(21(30)31)8-14(15)18(25-19)24-17-9-16(26-27-17)12-2-3-12/h4-5,8-9,11-12,22,30-31H,2-3,6-7,10H2,1H3,(H2,23,24,25,26,27)
InChIKeyUOWLZNIJXPAHGK-UHFFFAOYSA-N
MW421.27 g/mol
LogP0.09
Rot. Bonds5

About [4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-(3-methylpiperazine-1-carbonyl)quinazolin-6-yl]boronic acid

[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-(3-methylpiperazine-1-carbonyl)quinazolin-6-yl]boronic acid (PubChem CID 175214188) has the molecular formula C20H24BN7O3 and a molecular weight of 421.27 g/mol. Its IUPAC name is [4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-(3-methylpiperazine-1-carbonyl)quinazolin-6-yl]boronic acid.

Molecular Properties

Compound Name[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-(3-methylpiperazine-1-carbonyl)quinazolin-6-yl]boronic acid
PubChem CID175214188
Molecular FormulaC20H24BN7O3
Molecular Weight421.27 g/mol
Exact Mass421.20
IUPAC Name[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-(3-methylpiperazine-1-carbonyl)quinazolin-6-yl]boronic acid
SMILESCC1CN(C(=O)c2nc(Nc3cc(C4CC4)[nH]n3)c3cc(B(O)O)ccc3n2)CCN1
InChIInChI=1S/C20H24BN7O3/c1-11-10-28(7-6-22-11)20(29)19-23-15-5-4-13(21(30)31)8-14(15)18(25-19)24-17-9-16(26-27-17)12-2-3-12/h4-5,8-9,11-12,22,30-31H,2-3,6-7,10H2,1H3,(H2,23,24,25,26,27)
InChIKeyUOWLZNIJXPAHGK-UHFFFAOYSA-N
XLogP0.09
TPSA139.29 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.27
LogP ≤ 50.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-(3-methylpiperazine-1-carbonyl)quinazolin-6-yl]boronic acid?
The IUPAC name of [4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-(3-methylpiperazine-1-carbonyl)quinazolin-6-yl]boronic acid (CID 175214188) is [4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-(3-methylpiperazine-1-carbonyl)quinazolin-6-yl]boronic acid.
What is the SMILES notation for [4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-(3-methylpiperazine-1-carbonyl)quinazolin-6-yl]boronic acid?
The canonical SMILES for [4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-(3-methylpiperazine-1-carbonyl)quinazolin-6-yl]boronic acid is CC1CN(C(=O)c2nc(Nc3cc(C4CC4)[nH]n3)c3cc(B(O)O)ccc3n2)CCN1.
What is the InChIKey of [4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-(3-methylpiperazine-1-carbonyl)quinazolin-6-yl]boronic acid?
The InChIKey is UOWLZNIJXPAHGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BN7O3/c1-11-10-28(7-6-22-11)20(29)19-23-15-5-4-13(21(30)31)8-14(15)18(25-19)24-17-9-16(26-27-17)12-2-3-12/h4-5,8-9,11-12,22,30-31H,2-3,6-7,10H2,1H3,(H2,23,24,25,26,27).
What are the key properties of [4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-(3-methylpiperazine-1-carbonyl)quinazolin-6-yl]boronic acid?
[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-(3-methylpiperazine-1-carbonyl)quinazolin-6-yl]boronic acid has a molecular weight of 421.27 g/mol, XLogP of 0.09, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-(3-methylpiperazine-1-carbonyl)quinazolin-6-yl]boronic acid is sourced from PubChem (CID 175214188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).