3-[[4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]benzamide

C16H17N7O — CID 53477000

IUPAC3-[[4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]benzamide
SMILESCc1[nH]nc(Nc2ccnc(Nc3cccc(C(N)=O)c3)n2)c1C
InChIInChI=1S/C16H17N7O/c1-9-10(2)22-23-15(9)20-13-6-7-18-16(21-13)19-12-5-3-4-11(8-12)14(17)24/h3-8H,1-2H3,(H2,17,24)(H3,18,19,20,21,22,23)
InChIKeyWVQZSZAJKVYABC-UHFFFAOYSA-N
MW323.36 g/mol
LogP2.40
Rot. Bonds5

About 3-[[4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]benzamide

3-[[4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]benzamide (PubChem CID 53477000) has the molecular formula C16H17N7O and a molecular weight of 323.36 g/mol. Its IUPAC name is 3-[[4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound Name3-[[4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]benzamide
PubChem CID53477000
Molecular FormulaC16H17N7O
Molecular Weight323.36 g/mol
Exact Mass323.15
IUPAC Name3-[[4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]benzamide
SMILESCc1[nH]nc(Nc2ccnc(Nc3cccc(C(N)=O)c3)n2)c1C
InChIInChI=1S/C16H17N7O/c1-9-10(2)22-23-15(9)20-13-6-7-18-16(21-13)19-12-5-3-4-11(8-12)14(17)24/h3-8H,1-2H3,(H2,17,24)(H3,18,19,20,21,22,23)
InChIKeyWVQZSZAJKVYABC-UHFFFAOYSA-N
XLogP2.40
TPSA121.61 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 52.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]benzamide?
The IUPAC name of 3-[[4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]benzamide (CID 53477000) is 3-[[4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for 3-[[4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for 3-[[4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]benzamide is Cc1[nH]nc(Nc2ccnc(Nc3cccc(C(N)=O)c3)n2)c1C.
What is the InChIKey of 3-[[4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]benzamide?
The InChIKey is WVQZSZAJKVYABC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N7O/c1-9-10(2)22-23-15(9)20-13-6-7-18-16(21-13)19-12-5-3-4-11(8-12)14(17)24/h3-8H,1-2H3,(H2,17,24)(H3,18,19,20,21,22,23).
What are the key properties of 3-[[4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]benzamide?
3-[[4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]benzamide has a molecular weight of 323.36 g/mol, XLogP of 2.40, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 53477000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).