Kinome_531

Name: Kinome_531 — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₂₁H₂₀N₆O — CID 11588815

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPAC1-[4-(3-amino-1-methylpyrazolo[3,4-c]pyridin-4-yl)phenyl]-3-(3-methylphenyl)urea

SMILESCc1cccc(NC(=O)Nc2ccc(-c3cncc4c3c(N)nn4C)cc2)c1

InChIInChI=1S/C21H20N6O/c1-13-4-3-5-16(10-13)25-21(28)24-15-8-6-14(7-9-15)17-11-23-12-18-19(17)20(22)26-27(18)2/h3-12H,1-2H3,(H2,22,26)(H2,24,25,28)

InChIKeyGEGCXGMFUYJULA-UHFFFAOYSA-N

MW372.43 g/mol

LogP4.17

Rot. Bonds3

About Kinome_531

Kinome_531 (PubChem CID 11588815) has the molecular formula C₂₁H₂₀N₆O and a molecular weight of 372.43 g/mol. Its IUPAC name is 1-[4-(3-amino-1-methylpyrazolo[3,4-c]pyridin-4-yl)phenyl]-3-(3-methylphenyl)urea.

Molecular Properties

Compound Name	Kinome_531
PubChem CID	11588815
Molecular Formula	C₂₁H₂₀N₆O
Molecular Weight	372.43 g/mol
Exact Mass	372.17
IUPAC Name	1-[4-(3-amino-1-methylpyrazolo[3,4-c]pyridin-4-yl)phenyl]-3-(3-methylphenyl)urea
SMILES	Cc1cccc(NC(=O)Nc2ccc(-c3cncc4c3c(N)nn4C)cc2)c1
InChI	InChI=1S/C21H20N6O/c1-13-4-3-5-16(10-13)25-21(28)24-15-8-6-14(7-9-15)17-11-23-12-18-19(17)20(22)26-27(18)2/h3-12H,1-2H3,(H2,22,26)(H2,24,25,28)
InChIKey	GEGCXGMFUYJULA-UHFFFAOYSA-N
XLogP	4.17
TPSA	97.86 Å²
H-Bond Donors	3
H-Bond Acceptors	5
Rotatable Bonds	3
Heavy Atoms	28
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	372.43
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of Kinome_531?

The IUPAC name of Kinome_531 (CID 11588815) is 1-[4-(3-amino-1-methylpyrazolo[3,4-c]pyridin-4-yl)phenyl]-3-(3-methylphenyl)urea.

What is the SMILES notation for Kinome_531?

The canonical SMILES for Kinome_531 is Cc1cccc(NC(=O)Nc2ccc(-c3cncc4c3c(N)nn4C)cc2)c1.

What is the InChIKey of Kinome_531?

The InChIKey is GEGCXGMFUYJULA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O/c1-13-4-3-5-16(10-13)25-21(28)24-15-8-6-14(7-9-15)17-11-23-12-18-19(17)20(22)26-27(18)2/h3-12H,1-2H3,(H2,22,26)(H2,24,25,28).

What are the key properties of Kinome_531?

Kinome_531 has a molecular weight of 372.43 g/mol, XLogP of 4.17, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Kinome_531 is sourced from PubChem (CID 11588815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 11588815 — identifiers, structure, computed properties (public domain)

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