N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]pyridine-4-carboxamide

C17H22N6O — CID 91923143

IUPACN-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]pyridine-4-carboxamide
SMILESCN(C)C[C@@H]1CN(c2ncccn2)C[C@H]1NC(=O)c1ccncc1
InChIInChI=1S/C17H22N6O/c1-22(2)10-14-11-23(17-19-6-3-7-20-17)12-15(14)21-16(24)13-4-8-18-9-5-13/h3-9,14-15H,10-12H2,1-2H3,(H,21,24)/t14-,15-/m1/s1
InChIKeyQPAVVADLVIAFRN-HUUCEWRRSA-N
MW326.40 g/mol
LogP0.67
Rot. Bonds5

About N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]pyridine-4-carboxamide

N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]pyridine-4-carboxamide (PubChem CID 91923143) has the molecular formula C17H22N6O and a molecular weight of 326.40 g/mol. Its IUPAC name is N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]pyridine-4-carboxamide
PubChem CID91923143
Molecular FormulaC17H22N6O
Molecular Weight326.40 g/mol
Exact Mass326.19
IUPAC NameN-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]pyridine-4-carboxamide
SMILESCN(C)C[C@@H]1CN(c2ncccn2)C[C@H]1NC(=O)c1ccncc1
InChIInChI=1S/C17H22N6O/c1-22(2)10-14-11-23(17-19-6-3-7-20-17)12-15(14)21-16(24)13-4-8-18-9-5-13/h3-9,14-15H,10-12H2,1-2H3,(H,21,24)/t14-,15-/m1/s1
InChIKeyQPAVVADLVIAFRN-HUUCEWRRSA-N
XLogP0.67
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]pyridine-4-carboxamide?
The IUPAC name of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]pyridine-4-carboxamide (CID 91923143) is N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]pyridine-4-carboxamide.
What is the SMILES notation for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]pyridine-4-carboxamide?
The canonical SMILES for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]pyridine-4-carboxamide is CN(C)C[C@@H]1CN(c2ncccn2)C[C@H]1NC(=O)c1ccncc1.
What is the InChIKey of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]pyridine-4-carboxamide?
The InChIKey is QPAVVADLVIAFRN-HUUCEWRRSA-N. The full InChI is InChI=1S/C17H22N6O/c1-22(2)10-14-11-23(17-19-6-3-7-20-17)12-15(14)21-16(24)13-4-8-18-9-5-13/h3-9,14-15H,10-12H2,1-2H3,(H,21,24)/t14-,15-/m1/s1.
What are the key properties of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]pyridine-4-carboxamide?
N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]pyridine-4-carboxamide has a molecular weight of 326.40 g/mol, XLogP of 0.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]pyridine-4-carboxamide is sourced from PubChem (CID 91923143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).