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

C17H25N7O — CID 91923174

IUPACN-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-4-ylpyrrolidin-3-yl]-2-(3-methylpyrazol-1-yl)acetamide
SMILESCc1ccn(CC(=O)N[C@@H]2CN(c3ccncn3)C[C@H]2CN(C)C)n1
InChIInChI=1S/C17H25N7O/c1-13-5-7-24(21-13)11-17(25)20-15-10-23(9-14(15)8-22(2)3)16-4-6-18-12-19-16/h4-7,12,14-15H,8-11H2,1-3H3,(H,20,25)/t14-,15-/m1/s1
InChIKeyLFNCWFIYQCZSNE-HUUCEWRRSA-N
MW343.44 g/mol
LogP0.16
Rot. Bonds6

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

N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-4-ylpyrrolidin-3-yl]-2-(3-methylpyrazol-1-yl)acetamide (PubChem CID 91923174) has the molecular formula C17H25N7O and a molecular weight of 343.44 g/mol. Its IUPAC name is N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-4-ylpyrrolidin-3-yl]-2-(3-methylpyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-4-ylpyrrolidin-3-yl]-2-(3-methylpyrazol-1-yl)acetamide
PubChem CID91923174
Molecular FormulaC17H25N7O
Molecular Weight343.44 g/mol
Exact Mass343.21
IUPAC NameN-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-4-ylpyrrolidin-3-yl]-2-(3-methylpyrazol-1-yl)acetamide
SMILESCc1ccn(CC(=O)N[C@@H]2CN(c3ccncn3)C[C@H]2CN(C)C)n1
InChIInChI=1S/C17H25N7O/c1-13-5-7-24(21-13)11-17(25)20-15-10-23(9-14(15)8-22(2)3)16-4-6-18-12-19-16/h4-7,12,14-15H,8-11H2,1-3H3,(H,20,25)/t14-,15-/m1/s1
InChIKeyLFNCWFIYQCZSNE-HUUCEWRRSA-N
XLogP0.16
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.44
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-methyl-2-[3-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]-N-propan-2-ylpropanamide
CID 69081779
N-ethyl-2-methyl-2-[3-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanamide
CID 69083959
2-methyl-2-[3-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]-N-(2,2,2-trifluoroethyl)propanamide
CID 76336221
US9932325, Example 22
CID 132244615
US9932325, Example 25
CID 132244616
US9932325, Example 149
CID 132244718
N-[3-[[2-[[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide
CID 145900909
N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(2-pyrimidinyl)tetrahydro-1H-pyrrol-3-yl]-1-methyl-1H-pyrazole-5-carboxamide
CID 91911067
1-[3-[4-[[4-(Ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methylpyrazol-1-yl]cyclobutyl]pyrrolidin-2-one
CID 140943429
US11214565, Example D-140
CID 140943484
US11214565, Example D-76
CID 140943518
US11214565, Example D-160
CID 140943527

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-4-ylpyrrolidin-3-yl]-2-(3-methylpyrazol-1-yl)acetamide?
The IUPAC name of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-4-ylpyrrolidin-3-yl]-2-(3-methylpyrazol-1-yl)acetamide (CID 91923174) is N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-4-ylpyrrolidin-3-yl]-2-(3-methylpyrazol-1-yl)acetamide.
What is the SMILES notation for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-4-ylpyrrolidin-3-yl]-2-(3-methylpyrazol-1-yl)acetamide?
The canonical SMILES for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-4-ylpyrrolidin-3-yl]-2-(3-methylpyrazol-1-yl)acetamide is Cc1ccn(CC(=O)N[C@@H]2CN(c3ccncn3)C[C@H]2CN(C)C)n1.
What is the InChIKey of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-4-ylpyrrolidin-3-yl]-2-(3-methylpyrazol-1-yl)acetamide?
The InChIKey is LFNCWFIYQCZSNE-HUUCEWRRSA-N. The full InChI is InChI=1S/C17H25N7O/c1-13-5-7-24(21-13)11-17(25)20-15-10-23(9-14(15)8-22(2)3)16-4-6-18-12-19-16/h4-7,12,14-15H,8-11H2,1-3H3,(H,20,25)/t14-,15-/m1/s1.
What are the key properties of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-4-ylpyrrolidin-3-yl]-2-(3-methylpyrazol-1-yl)acetamide?
N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-4-ylpyrrolidin-3-yl]-2-(3-methylpyrazol-1-yl)acetamide has a molecular weight of 343.44 g/mol, XLogP of 0.16, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-4-ylpyrrolidin-3-yl]-2-(3-methylpyrazol-1-yl)acetamide is sourced from PubChem (CID 91923174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).