[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-[6-methyl-2-(methylamino)pyrimidin-4-yl]methanone

C16H22N6O2 — CID 138996790

IUPAC[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-[6-methyl-2-(methylamino)pyrimidin-4-yl]methanone
SMILESCNc1nc(C)cc(C(=O)N2C[C@@H](CO)[C@H](c3cnn(C)c3)C2)n1
InChIInChI=1S/C16H22N6O2/c1-10-4-14(20-16(17-2)19-10)15(24)22-7-12(9-23)13(8-22)11-5-18-21(3)6-11/h4-6,12-13,23H,7-9H2,1-3H3,(H,17,19,20)/t12-,13-/m0/s1
InChIKeyRHYDXMGILOYANF-STQMWFEESA-N
MW330.39 g/mol
LogP0.41
Rot. Bonds4

About [(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-[6-methyl-2-(methylamino)pyrimidin-4-yl]methanone

[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-[6-methyl-2-(methylamino)pyrimidin-4-yl]methanone (PubChem CID 138996790) has the molecular formula C16H22N6O2 and a molecular weight of 330.39 g/mol. Its IUPAC name is [(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-[6-methyl-2-(methylamino)pyrimidin-4-yl]methanone.

Molecular Properties

Compound Name[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-[6-methyl-2-(methylamino)pyrimidin-4-yl]methanone
PubChem CID138996790
Molecular FormulaC16H22N6O2
Molecular Weight330.39 g/mol
Exact Mass330.18
IUPAC Name[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-[6-methyl-2-(methylamino)pyrimidin-4-yl]methanone
SMILESCNc1nc(C)cc(C(=O)N2C[C@@H](CO)[C@H](c3cnn(C)c3)C2)n1
InChIInChI=1S/C16H22N6O2/c1-10-4-14(20-16(17-2)19-10)15(24)22-7-12(9-23)13(8-22)11-5-18-21(3)6-11/h4-6,12-13,23H,7-9H2,1-3H3,(H,17,19,20)/t12-,13-/m0/s1
InChIKeyRHYDXMGILOYANF-STQMWFEESA-N
XLogP0.41
TPSA96.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-(2-methoxy-6-methyl-4-pyridinyl)methanone
CID 120762402
1-benzofuran-2-yl-[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methanone
CID 100667115
[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazol-3-yl)methanone
CID 120581532
3,5-difluoro-4-[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-1-carbonyl]benzonitrile
CID 120581524
[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-indolizin-2-ylmethanone
CID 120581501
[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-(2-methyl-1H-indol-3-yl)methanone
CID 120581488
1-[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-1-carbonyl]cyclohexane-1-carbonitrile
CID 167928688
[(3S,4R)-3-(hydroxymethyl)-4-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-1-yl]-(1-propan-2-ylimidazol-4-yl)methanone
CID 120965611
2-(2,5-difluorophenyl)-1-[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanone
CID 120581523
[(3S,4R)-1-(2-cyclopropyl-6-methylpyrimidin-4-yl)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanol
CID 100663734
(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)-N-(2-phenylprop-2-enyl)pyrrolidine-1-carboxamide
CID 138019031
2-(2,3-difluorophenyl)-1-[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanone
CID 120581505

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-[6-methyl-2-(methylamino)pyrimidin-4-yl]methanone?
The IUPAC name of [(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-[6-methyl-2-(methylamino)pyrimidin-4-yl]methanone (CID 138996790) is [(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-[6-methyl-2-(methylamino)pyrimidin-4-yl]methanone.
What is the SMILES notation for [(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-[6-methyl-2-(methylamino)pyrimidin-4-yl]methanone?
The canonical SMILES for [(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-[6-methyl-2-(methylamino)pyrimidin-4-yl]methanone is CNc1nc(C)cc(C(=O)N2C[C@@H](CO)[C@H](c3cnn(C)c3)C2)n1.
What is the InChIKey of [(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-[6-methyl-2-(methylamino)pyrimidin-4-yl]methanone?
The InChIKey is RHYDXMGILOYANF-STQMWFEESA-N. The full InChI is InChI=1S/C16H22N6O2/c1-10-4-14(20-16(17-2)19-10)15(24)22-7-12(9-23)13(8-22)11-5-18-21(3)6-11/h4-6,12-13,23H,7-9H2,1-3H3,(H,17,19,20)/t12-,13-/m0/s1.
What are the key properties of [(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-[6-methyl-2-(methylamino)pyrimidin-4-yl]methanone?
[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-[6-methyl-2-(methylamino)pyrimidin-4-yl]methanone has a molecular weight of 330.39 g/mol, XLogP of 0.41, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-[6-methyl-2-(methylamino)pyrimidin-4-yl]methanone is sourced from PubChem (CID 138996790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).