N-[(1R)-2-methyl-1-[2-(oxan-4-yl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]propyl]pyridine-4-carboxamide

C21H25N5O3 — CID 98137854

IUPACN-[(1R)-2-methyl-1-[2-(oxan-4-yl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]propyl]pyridine-4-carboxamide
SMILESCC(C)[C@@H](NC(=O)c1ccncc1)c1cc(=O)n2[nH]c(C3CCOCC3)cc2n1
InChIInChI=1S/C21H25N5O3/c1-13(2)20(24-21(28)15-3-7-22-8-4-15)17-12-19(27)26-18(23-17)11-16(25-26)14-5-9-29-10-6-14/h3-4,7-8,11-14,20,25H,5-6,9-10H2,1-2H3,(H,24,28)/t20-/m1/s1
InChIKeyNCSTXFSBEYMDII-HXUWFJFHSA-N
MW395.46 g/mol
LogP2.44
Rot. Bonds5

About N-[(1R)-2-methyl-1-[2-(oxan-4-yl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]propyl]pyridine-4-carboxamide

N-[(1R)-2-methyl-1-[2-(oxan-4-yl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]propyl]pyridine-4-carboxamide (PubChem CID 98137854) has the molecular formula C21H25N5O3 and a molecular weight of 395.46 g/mol. Its IUPAC name is N-[(1R)-2-methyl-1-[2-(oxan-4-yl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]propyl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(1R)-2-methyl-1-[2-(oxan-4-yl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]propyl]pyridine-4-carboxamide
PubChem CID98137854
Molecular FormulaC21H25N5O3
Molecular Weight395.46 g/mol
Exact Mass395.20
IUPAC NameN-[(1R)-2-methyl-1-[2-(oxan-4-yl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]propyl]pyridine-4-carboxamide
SMILESCC(C)[C@@H](NC(=O)c1ccncc1)c1cc(=O)n2[nH]c(C3CCOCC3)cc2n1
InChIInChI=1S/C21H25N5O3/c1-13(2)20(24-21(28)15-3-7-22-8-4-15)17-12-19(27)26-18(23-17)11-16(25-26)14-5-9-29-10-6-14/h3-4,7-8,11-14,20,25H,5-6,9-10H2,1-2H3,(H,24,28)/t20-/m1/s1
InChIKeyNCSTXFSBEYMDII-HXUWFJFHSA-N
XLogP2.44
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2-methyl-1-[2-(oxan-4-yl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]propyl]pyridine-4-carboxamide?
The IUPAC name of N-[(1R)-2-methyl-1-[2-(oxan-4-yl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]propyl]pyridine-4-carboxamide (CID 98137854) is N-[(1R)-2-methyl-1-[2-(oxan-4-yl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]propyl]pyridine-4-carboxamide.
What is the SMILES notation for N-[(1R)-2-methyl-1-[2-(oxan-4-yl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]propyl]pyridine-4-carboxamide?
The canonical SMILES for N-[(1R)-2-methyl-1-[2-(oxan-4-yl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]propyl]pyridine-4-carboxamide is CC(C)[C@@H](NC(=O)c1ccncc1)c1cc(=O)n2[nH]c(C3CCOCC3)cc2n1.
What is the InChIKey of N-[(1R)-2-methyl-1-[2-(oxan-4-yl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]propyl]pyridine-4-carboxamide?
The InChIKey is NCSTXFSBEYMDII-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H25N5O3/c1-13(2)20(24-21(28)15-3-7-22-8-4-15)17-12-19(27)26-18(23-17)11-16(25-26)14-5-9-29-10-6-14/h3-4,7-8,11-14,20,25H,5-6,9-10H2,1-2H3,(H,24,28)/t20-/m1/s1.
What are the key properties of N-[(1R)-2-methyl-1-[2-(oxan-4-yl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]propyl]pyridine-4-carboxamide?
N-[(1R)-2-methyl-1-[2-(oxan-4-yl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]propyl]pyridine-4-carboxamide has a molecular weight of 395.46 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-2-methyl-1-[2-(oxan-4-yl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]propyl]pyridine-4-carboxamide is sourced from PubChem (CID 98137854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).