N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-2-(3,5-dimethylpyrazol-1-yl)acetamide

C18H27N7O — CID 91911066

IUPACN-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-2-(3,5-dimethylpyrazol-1-yl)acetamide
SMILESCc1cc(C)n(CC(=O)N[C@@H]2CN(c3ncccn3)C[C@H]2CN(C)C)n1
InChIInChI=1S/C18H27N7O/c1-13-8-14(2)25(22-13)12-17(26)21-16-11-24(10-15(16)9-23(3)4)18-19-6-5-7-20-18/h5-8,15-16H,9-12H2,1-4H3,(H,21,26)/t15-,16-/m1/s1
InChIKeyFBDDNCUGSJZMIX-HZPDHXFCSA-N
MW357.46 g/mol
LogP0.47
Rot. Bonds6

About N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-2-(3,5-dimethylpyrazol-1-yl)acetamide

N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-2-(3,5-dimethylpyrazol-1-yl)acetamide (PubChem CID 91911066) has the molecular formula C18H27N7O and a molecular weight of 357.46 g/mol. Its IUPAC name is N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-2-(3,5-dimethylpyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-2-(3,5-dimethylpyrazol-1-yl)acetamide
PubChem CID91911066
Molecular FormulaC18H27N7O
Molecular Weight357.46 g/mol
Exact Mass357.23
IUPAC NameN-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-2-(3,5-dimethylpyrazol-1-yl)acetamide
SMILESCc1cc(C)n(CC(=O)N[C@@H]2CN(c3ncccn3)C[C@H]2CN(C)C)n1
InChIInChI=1S/C18H27N7O/c1-13-8-14(2)25(22-13)12-17(26)21-16-11-24(10-15(16)9-23(3)4)18-19-6-5-7-20-18/h5-8,15-16H,9-12H2,1-4H3,(H,21,26)/t15-,16-/m1/s1
InChIKeyFBDDNCUGSJZMIX-HZPDHXFCSA-N
XLogP0.47
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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]-2-(3,5-dimethylpyrazol-1-yl)acetamide?
The IUPAC name of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-2-(3,5-dimethylpyrazol-1-yl)acetamide (CID 91911066) is N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-2-(3,5-dimethylpyrazol-1-yl)acetamide.
What is the SMILES notation for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-2-(3,5-dimethylpyrazol-1-yl)acetamide?
The canonical SMILES for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-2-(3,5-dimethylpyrazol-1-yl)acetamide is Cc1cc(C)n(CC(=O)N[C@@H]2CN(c3ncccn3)C[C@H]2CN(C)C)n1.
What is the InChIKey of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-2-(3,5-dimethylpyrazol-1-yl)acetamide?
The InChIKey is FBDDNCUGSJZMIX-HZPDHXFCSA-N. The full InChI is InChI=1S/C18H27N7O/c1-13-8-14(2)25(22-13)12-17(26)21-16-11-24(10-15(16)9-23(3)4)18-19-6-5-7-20-18/h5-8,15-16H,9-12H2,1-4H3,(H,21,26)/t15-,16-/m1/s1.
What are the key properties of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-2-(3,5-dimethylpyrazol-1-yl)acetamide?
N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-2-(3,5-dimethylpyrazol-1-yl)acetamide has a molecular weight of 357.46 g/mol, XLogP of 0.47, 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-2-ylpyrrolidin-3-yl]-2-(3,5-dimethylpyrazol-1-yl)acetamide is sourced from PubChem (CID 91911066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).