[2-[(3S,4S)-3-(hydroxymethyl)-4-propylpyrrolidin-1-yl]-3-pyridinyl]-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]methanone

C23H32N6O2 — CID 166390027

IUPAC[2-[(3S,4S)-3-(hydroxymethyl)-4-propylpyrrolidin-1-yl]-3-pyridinyl]-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]methanone
SMILESCCC[C@@H]1CN(c2ncccc2C(=O)N2CCN(c3ccnc(C)n3)CC2)C[C@H]1CO
InChIInChI=1S/C23H32N6O2/c1-3-5-18-14-29(15-19(18)16-30)22-20(6-4-8-25-22)23(31)28-12-10-27(11-13-28)21-7-9-24-17(2)26-21/h4,6-9,18-19,30H,3,5,10-16H2,1-2H3/t18-,19+/m1/s1
InChIKeyVFLGDDIQWZRAJB-MOPGFXCFSA-N
MW424.55 g/mol
LogP1.99
Rot. Bonds6

About [2-[(3S,4S)-3-(hydroxymethyl)-4-propylpyrrolidin-1-yl]-3-pyridinyl]-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]methanone

[2-[(3S,4S)-3-(hydroxymethyl)-4-propylpyrrolidin-1-yl]-3-pyridinyl]-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]methanone (PubChem CID 166390027) has the molecular formula C23H32N6O2 and a molecular weight of 424.55 g/mol. Its IUPAC name is [2-[(3S,4S)-3-(hydroxymethyl)-4-propylpyrrolidin-1-yl]-3-pyridinyl]-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[2-[(3S,4S)-3-(hydroxymethyl)-4-propylpyrrolidin-1-yl]-3-pyridinyl]-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]methanone
PubChem CID166390027
Molecular FormulaC23H32N6O2
Molecular Weight424.55 g/mol
Exact Mass424.26
IUPAC Name[2-[(3S,4S)-3-(hydroxymethyl)-4-propylpyrrolidin-1-yl]-3-pyridinyl]-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]methanone
SMILESCCC[C@@H]1CN(c2ncccc2C(=O)N2CCN(c3ccnc(C)n3)CC2)C[C@H]1CO
InChIInChI=1S/C23H32N6O2/c1-3-5-18-14-29(15-19(18)16-30)22-20(6-4-8-25-22)23(31)28-12-10-27(11-13-28)21-7-9-24-17(2)26-21/h4,6-9,18-19,30H,3,5,10-16H2,1-2H3/t18-,19+/m1/s1
InChIKeyVFLGDDIQWZRAJB-MOPGFXCFSA-N
XLogP1.99
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-[(3S,4S)-3-(hydroxymethyl)-4-propylpyrrolidin-1-yl]-3-pyridinyl]-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]methanone with MolForge

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Related Compounds

2-[(3S,4R)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]pyridine-3-carboxylic acid
CID 129497483
ethyl 4-(2-pyrrolidin-1-ylpyridine-3-carbonyl)piperazine-1-carboxylate
CID 84574983
(1-ethylimidazol-2-yl)-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 136538523
furan-2-yl-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 171130326
(4-hydroxyphenyl)-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 84588350
(4-phenylpiperazin-1-yl)-(2-pyrrolidin-1-yl-3-pyridinyl)methanone
CID 8934171
5-methyl-1-(2-pyrrolidin-1-ylpyridine-3-carbonyl)piperidine-3-carboxylic acid
CID 122117997
phenyl-[4-(2-pyrrolidin-1-ylpyridine-3-carbonyl)piperazin-1-yl]methanone
CID 78806153
[(2S,3S)-2-ethyloxan-3-yl]-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 129479414
1-[2-(4-methylpiperazin-1-yl)pyridine-3-carbonyl]piperidine-4-carboxamide
CID 84576181
1-[4-(2-piperidin-1-ylpyridine-3-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 56813825
(3,5-dimethylpiperidin-1-yl)-(2-pyrrolidin-1-yl-3-pyridinyl)methanone
CID 84575076

Frequently Asked Questions

What is the IUPAC name of [2-[(3S,4S)-3-(hydroxymethyl)-4-propylpyrrolidin-1-yl]-3-pyridinyl]-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]methanone?
The IUPAC name of [2-[(3S,4S)-3-(hydroxymethyl)-4-propylpyrrolidin-1-yl]-3-pyridinyl]-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]methanone (CID 166390027) is [2-[(3S,4S)-3-(hydroxymethyl)-4-propylpyrrolidin-1-yl]-3-pyridinyl]-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]methanone.
What is the SMILES notation for [2-[(3S,4S)-3-(hydroxymethyl)-4-propylpyrrolidin-1-yl]-3-pyridinyl]-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]methanone?
The canonical SMILES for [2-[(3S,4S)-3-(hydroxymethyl)-4-propylpyrrolidin-1-yl]-3-pyridinyl]-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]methanone is CCC[C@@H]1CN(c2ncccc2C(=O)N2CCN(c3ccnc(C)n3)CC2)C[C@H]1CO.
What is the InChIKey of [2-[(3S,4S)-3-(hydroxymethyl)-4-propylpyrrolidin-1-yl]-3-pyridinyl]-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]methanone?
The InChIKey is VFLGDDIQWZRAJB-MOPGFXCFSA-N. The full InChI is InChI=1S/C23H32N6O2/c1-3-5-18-14-29(15-19(18)16-30)22-20(6-4-8-25-22)23(31)28-12-10-27(11-13-28)21-7-9-24-17(2)26-21/h4,6-9,18-19,30H,3,5,10-16H2,1-2H3/t18-,19+/m1/s1.
What are the key properties of [2-[(3S,4S)-3-(hydroxymethyl)-4-propylpyrrolidin-1-yl]-3-pyridinyl]-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]methanone?
[2-[(3S,4S)-3-(hydroxymethyl)-4-propylpyrrolidin-1-yl]-3-pyridinyl]-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]methanone has a molecular weight of 424.55 g/mol, XLogP of 1.99, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3S,4S)-3-(hydroxymethyl)-4-propylpyrrolidin-1-yl]-3-pyridinyl]-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 166390027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).