2-cyclohexyl-N-[1-methyl-3-(methylcarbamoyl)pyrazol-4-yl]-5-(pyrimidin-5-ylamino)pyrimidine-4-carboxamide

C21H25N9O2 — CID 84973161

IUPAC2-cyclohexyl-N-[1-methyl-3-(methylcarbamoyl)pyrazol-4-yl]-5-(pyrimidin-5-ylamino)pyrimidine-4-carboxamide
SMILESCNC(=O)c1nn(C)cc1NC(=O)c1nc(C2CCCCC2)ncc1Nc1cncnc1
InChIInChI=1S/C21H25N9O2/c1-22-20(31)18-16(11-30(2)29-18)27-21(32)17-15(26-14-8-23-12-24-9-14)10-25-19(28-17)13-6-4-3-5-7-13/h8-13,26H,3-7H2,1-2H3,(H,22,31)(H,27,32)
InChIKeyDISUTYJSBWHJGS-UHFFFAOYSA-N
MW435.49 g/mol
LogP2.40
Rot. Bonds6

About 2-cyclohexyl-N-[1-methyl-3-(methylcarbamoyl)pyrazol-4-yl]-5-(pyrimidin-5-ylamino)pyrimidine-4-carboxamide

2-cyclohexyl-N-[1-methyl-3-(methylcarbamoyl)pyrazol-4-yl]-5-(pyrimidin-5-ylamino)pyrimidine-4-carboxamide (PubChem CID 84973161) has the molecular formula C21H25N9O2 and a molecular weight of 435.49 g/mol. Its IUPAC name is 2-cyclohexyl-N-[1-methyl-3-(methylcarbamoyl)pyrazol-4-yl]-5-(pyrimidin-5-ylamino)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-cyclohexyl-N-[1-methyl-3-(methylcarbamoyl)pyrazol-4-yl]-5-(pyrimidin-5-ylamino)pyrimidine-4-carboxamide
PubChem CID84973161
Molecular FormulaC21H25N9O2
Molecular Weight435.49 g/mol
Exact Mass435.21
IUPAC Name2-cyclohexyl-N-[1-methyl-3-(methylcarbamoyl)pyrazol-4-yl]-5-(pyrimidin-5-ylamino)pyrimidine-4-carboxamide
SMILESCNC(=O)c1nn(C)cc1NC(=O)c1nc(C2CCCCC2)ncc1Nc1cncnc1
InChIInChI=1S/C21H25N9O2/c1-22-20(31)18-16(11-30(2)29-18)27-21(32)17-15(26-14-8-23-12-24-9-14)10-25-19(28-17)13-6-4-3-5-7-13/h8-13,26H,3-7H2,1-2H3,(H,22,31)(H,27,32)
InChIKeyDISUTYJSBWHJGS-UHFFFAOYSA-N
XLogP2.40
TPSA139.61 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.49
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-N-[1-methyl-3-(methylcarbamoyl)pyrazol-4-yl]-5-(pyrimidin-5-ylamino)pyrimidine-4-carboxamide?
The IUPAC name of 2-cyclohexyl-N-[1-methyl-3-(methylcarbamoyl)pyrazol-4-yl]-5-(pyrimidin-5-ylamino)pyrimidine-4-carboxamide (CID 84973161) is 2-cyclohexyl-N-[1-methyl-3-(methylcarbamoyl)pyrazol-4-yl]-5-(pyrimidin-5-ylamino)pyrimidine-4-carboxamide.
What is the SMILES notation for 2-cyclohexyl-N-[1-methyl-3-(methylcarbamoyl)pyrazol-4-yl]-5-(pyrimidin-5-ylamino)pyrimidine-4-carboxamide?
The canonical SMILES for 2-cyclohexyl-N-[1-methyl-3-(methylcarbamoyl)pyrazol-4-yl]-5-(pyrimidin-5-ylamino)pyrimidine-4-carboxamide is CNC(=O)c1nn(C)cc1NC(=O)c1nc(C2CCCCC2)ncc1Nc1cncnc1.
What is the InChIKey of 2-cyclohexyl-N-[1-methyl-3-(methylcarbamoyl)pyrazol-4-yl]-5-(pyrimidin-5-ylamino)pyrimidine-4-carboxamide?
The InChIKey is DISUTYJSBWHJGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N9O2/c1-22-20(31)18-16(11-30(2)29-18)27-21(32)17-15(26-14-8-23-12-24-9-14)10-25-19(28-17)13-6-4-3-5-7-13/h8-13,26H,3-7H2,1-2H3,(H,22,31)(H,27,32).
What are the key properties of 2-cyclohexyl-N-[1-methyl-3-(methylcarbamoyl)pyrazol-4-yl]-5-(pyrimidin-5-ylamino)pyrimidine-4-carboxamide?
2-cyclohexyl-N-[1-methyl-3-(methylcarbamoyl)pyrazol-4-yl]-5-(pyrimidin-5-ylamino)pyrimidine-4-carboxamide has a molecular weight of 435.49 g/mol, XLogP of 2.40, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-N-[1-methyl-3-(methylcarbamoyl)pyrazol-4-yl]-5-(pyrimidin-5-ylamino)pyrimidine-4-carboxamide is sourced from PubChem (CID 84973161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).