6-chloro-N-[1-methyl-5-(methylcarbamoyl)pyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide

C16H15ClN8O2 — CID 54760195

IUPAC6-chloro-N-[1-methyl-5-(methylcarbamoyl)pyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide
SMILESCNC(=O)c1c(NC(=O)c2nc(Cl)ccc2Nc2cncnc2)cnn1C
InChIInChI=1S/C16H15ClN8O2/c1-18-16(27)14-11(7-21-25(14)2)23-15(26)13-10(3-4-12(17)24-13)22-9-5-19-8-20-6-9/h3-8,22H,1-2H3,(H,18,27)(H,23,26)
InChIKeyBBOBAIOYQQUQII-UHFFFAOYSA-N
MW386.80 g/mol
LogP1.61
Rot. Bonds5

About 6-chloro-N-[1-methyl-5-(methylcarbamoyl)pyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide

6-chloro-N-[1-methyl-5-(methylcarbamoyl)pyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide (PubChem CID 54760195) has the molecular formula C16H15ClN8O2 and a molecular weight of 386.80 g/mol. Its IUPAC name is 6-chloro-N-[1-methyl-5-(methylcarbamoyl)pyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[1-methyl-5-(methylcarbamoyl)pyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide
PubChem CID54760195
Molecular FormulaC16H15ClN8O2
Molecular Weight386.80 g/mol
Exact Mass386.10
IUPAC Name6-chloro-N-[1-methyl-5-(methylcarbamoyl)pyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide
SMILESCNC(=O)c1c(NC(=O)c2nc(Cl)ccc2Nc2cncnc2)cnn1C
InChIInChI=1S/C16H15ClN8O2/c1-18-16(27)14-11(7-21-25(14)2)23-15(26)13-10(3-4-12(17)24-13)22-9-5-19-8-20-6-9/h3-8,22H,1-2H3,(H,18,27)(H,23,26)
InChIKeyBBOBAIOYQQUQII-UHFFFAOYSA-N
XLogP1.61
TPSA126.72 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.80
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[1-methyl-5-(methylcarbamoyl)pyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide?
The IUPAC name of 6-chloro-N-[1-methyl-5-(methylcarbamoyl)pyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide (CID 54760195) is 6-chloro-N-[1-methyl-5-(methylcarbamoyl)pyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide.
What is the SMILES notation for 6-chloro-N-[1-methyl-5-(methylcarbamoyl)pyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide?
The canonical SMILES for 6-chloro-N-[1-methyl-5-(methylcarbamoyl)pyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide is CNC(=O)c1c(NC(=O)c2nc(Cl)ccc2Nc2cncnc2)cnn1C.
What is the InChIKey of 6-chloro-N-[1-methyl-5-(methylcarbamoyl)pyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide?
The InChIKey is BBOBAIOYQQUQII-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN8O2/c1-18-16(27)14-11(7-21-25(14)2)23-15(26)13-10(3-4-12(17)24-13)22-9-5-19-8-20-6-9/h3-8,22H,1-2H3,(H,18,27)(H,23,26).
What are the key properties of 6-chloro-N-[1-methyl-5-(methylcarbamoyl)pyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide?
6-chloro-N-[1-methyl-5-(methylcarbamoyl)pyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide has a molecular weight of 386.80 g/mol, XLogP of 1.61, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[1-methyl-5-(methylcarbamoyl)pyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide is sourced from PubChem (CID 54760195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).