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

C19H23N9O2 — CID 54761468

IUPACN-[1-methyl-3-(methylcarbamoyl)pyrazol-4-yl]-2-(2-methylpropyl)-5-(pyrimidin-5-ylamino)pyrimidine-4-carboxamide
SMILESCNC(=O)c1nn(C)cc1NC(=O)c1nc(CC(C)C)ncc1Nc1cncnc1
InChIInChI=1S/C19H23N9O2/c1-11(2)5-15-23-8-13(24-12-6-21-10-22-7-12)16(26-15)19(30)25-14-9-28(4)27-17(14)18(29)20-3/h6-11,24H,5H2,1-4H3,(H,20,29)(H,25,30)
InChIKeyDGUCDTAFBARNOC-UHFFFAOYSA-N
MW409.45 g/mol
LogP1.55
Rot. Bonds7

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

N-[1-methyl-3-(methylcarbamoyl)pyrazol-4-yl]-2-(2-methylpropyl)-5-(pyrimidin-5-ylamino)pyrimidine-4-carboxamide (PubChem CID 54761468) has the molecular formula C19H23N9O2 and a molecular weight of 409.45 g/mol. Its IUPAC name is N-[1-methyl-3-(methylcarbamoyl)pyrazol-4-yl]-2-(2-methylpropyl)-5-(pyrimidin-5-ylamino)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[1-methyl-3-(methylcarbamoyl)pyrazol-4-yl]-2-(2-methylpropyl)-5-(pyrimidin-5-ylamino)pyrimidine-4-carboxamide
PubChem CID54761468
Molecular FormulaC19H23N9O2
Molecular Weight409.45 g/mol
Exact Mass409.20
IUPAC NameN-[1-methyl-3-(methylcarbamoyl)pyrazol-4-yl]-2-(2-methylpropyl)-5-(pyrimidin-5-ylamino)pyrimidine-4-carboxamide
SMILESCNC(=O)c1nn(C)cc1NC(=O)c1nc(CC(C)C)ncc1Nc1cncnc1
InChIInChI=1S/C19H23N9O2/c1-11(2)5-15-23-8-13(24-12-6-21-10-22-7-12)16(26-15)19(30)25-14-9-28(4)27-17(14)18(29)20-3/h6-11,24H,5H2,1-4H3,(H,20,29)(H,25,30)
InChIKeyDGUCDTAFBARNOC-UHFFFAOYSA-N
XLogP1.55
TPSA139.61 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[1-methyl-3-(methylcarbamoyl)pyrazol-4-yl]-2-(2-methylpropyl)-5-(pyrimidin-5-ylamino)pyrimidine-4-carboxamide?
The IUPAC name of N-[1-methyl-3-(methylcarbamoyl)pyrazol-4-yl]-2-(2-methylpropyl)-5-(pyrimidin-5-ylamino)pyrimidine-4-carboxamide (CID 54761468) is N-[1-methyl-3-(methylcarbamoyl)pyrazol-4-yl]-2-(2-methylpropyl)-5-(pyrimidin-5-ylamino)pyrimidine-4-carboxamide.
What is the SMILES notation for N-[1-methyl-3-(methylcarbamoyl)pyrazol-4-yl]-2-(2-methylpropyl)-5-(pyrimidin-5-ylamino)pyrimidine-4-carboxamide?
The canonical SMILES for N-[1-methyl-3-(methylcarbamoyl)pyrazol-4-yl]-2-(2-methylpropyl)-5-(pyrimidin-5-ylamino)pyrimidine-4-carboxamide is CNC(=O)c1nn(C)cc1NC(=O)c1nc(CC(C)C)ncc1Nc1cncnc1.
What is the InChIKey of N-[1-methyl-3-(methylcarbamoyl)pyrazol-4-yl]-2-(2-methylpropyl)-5-(pyrimidin-5-ylamino)pyrimidine-4-carboxamide?
The InChIKey is DGUCDTAFBARNOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N9O2/c1-11(2)5-15-23-8-13(24-12-6-21-10-22-7-12)16(26-15)19(30)25-14-9-28(4)27-17(14)18(29)20-3/h6-11,24H,5H2,1-4H3,(H,20,29)(H,25,30).
What are the key properties of N-[1-methyl-3-(methylcarbamoyl)pyrazol-4-yl]-2-(2-methylpropyl)-5-(pyrimidin-5-ylamino)pyrimidine-4-carboxamide?
N-[1-methyl-3-(methylcarbamoyl)pyrazol-4-yl]-2-(2-methylpropyl)-5-(pyrimidin-5-ylamino)pyrimidine-4-carboxamide has a molecular weight of 409.45 g/mol, XLogP of 1.55, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-methyl-3-(methylcarbamoyl)pyrazol-4-yl]-2-(2-methylpropyl)-5-(pyrimidin-5-ylamino)pyrimidine-4-carboxamide is sourced from PubChem (CID 54761468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).