(3S)-1-[2-(4-methylsulfonyl-1,4-diazepan-1-yl)pyrimidin-4-yl]piperidin-3-ol

C15H25N5O3S — CID 95131017

IUPAC(3S)-1-[2-(4-methylsulfonyl-1,4-diazepan-1-yl)pyrimidin-4-yl]piperidin-3-ol
SMILESCS(=O)(=O)N1CCCN(c2nccc(N3CCC[C@H](O)C3)n2)CC1
InChIInChI=1S/C15H25N5O3S/c1-24(22,23)20-9-3-8-18(10-11-20)15-16-6-5-14(17-15)19-7-2-4-13(21)12-19/h5-6,13,21H,2-4,7-12H2,1H3/t13-/m0/s1
InChIKeyGODOCUYOSPATQZ-ZDUSSCGKSA-N
MW355.46 g/mol
LogP-0.09
Rot. Bonds3

About (3S)-1-[2-(4-methylsulfonyl-1,4-diazepan-1-yl)pyrimidin-4-yl]piperidin-3-ol

(3S)-1-[2-(4-methylsulfonyl-1,4-diazepan-1-yl)pyrimidin-4-yl]piperidin-3-ol (PubChem CID 95131017) has the molecular formula C15H25N5O3S and a molecular weight of 355.46 g/mol. Its IUPAC name is (3S)-1-[2-(4-methylsulfonyl-1,4-diazepan-1-yl)pyrimidin-4-yl]piperidin-3-ol.

Molecular Properties

Compound Name(3S)-1-[2-(4-methylsulfonyl-1,4-diazepan-1-yl)pyrimidin-4-yl]piperidin-3-ol
PubChem CID95131017
Molecular FormulaC15H25N5O3S
Molecular Weight355.46 g/mol
Exact Mass355.17
IUPAC Name(3S)-1-[2-(4-methylsulfonyl-1,4-diazepan-1-yl)pyrimidin-4-yl]piperidin-3-ol
SMILESCS(=O)(=O)N1CCCN(c2nccc(N3CCC[C@H](O)C3)n2)CC1
InChIInChI=1S/C15H25N5O3S/c1-24(22,23)20-9-3-8-18(10-11-20)15-16-6-5-14(17-15)19-7-2-4-13(21)12-19/h5-6,13,21H,2-4,7-12H2,1H3/t13-/m0/s1
InChIKeyGODOCUYOSPATQZ-ZDUSSCGKSA-N
XLogP-0.09
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 5-0.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3S)-1-[2-(4-methylsulfonyl-1,4-diazepan-1-yl)pyrimidin-4-yl]piperidin-3-ol with MolForge

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Related Compounds

4-[4-[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]piperazin-1-yl]benzoic acid
CID 135109084
1-[2-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]pyrimidin-4-yl]piperidin-3-ol
CID 72912997
1-methylsulfonyl-4-pyrimidin-2-yl-1,4-diazepane
CID 30397162
(3S)-1-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]pyrimidin-4-yl]piperidin-3-ol
CID 171359732
1-methylsulfonyl-4-(4-pyridin-3-ylpyrimidin-2-yl)-1,4-diazepane
CID 72893326
9-hydroxy-3-[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylic acid
CID 135118225
1-[4-(3-hydroxypyrrolidin-1-yl)pyrimidin-2-yl]piperidine-4-carboxamide
CID 50982280
1-[2-(5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl)pyrimidin-4-yl]pyrrolidin-3-ol
CID 56893416
(3R)-1-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]pyrrolidin-3-ol
CID 95137462
(3S)-1-methylsulfonylpiperidin-3-ol
CID 51698302
1-[2-(ethylamino)pyrimidin-4-yl]piperidin-3-ol
CID 53485967
4-[4-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)pyrimidin-2-yl]morpholine
CID 122344638

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-(4-methylsulfonyl-1,4-diazepan-1-yl)pyrimidin-4-yl]piperidin-3-ol?
The IUPAC name of (3S)-1-[2-(4-methylsulfonyl-1,4-diazepan-1-yl)pyrimidin-4-yl]piperidin-3-ol (CID 95131017) is (3S)-1-[2-(4-methylsulfonyl-1,4-diazepan-1-yl)pyrimidin-4-yl]piperidin-3-ol.
What is the SMILES notation for (3S)-1-[2-(4-methylsulfonyl-1,4-diazepan-1-yl)pyrimidin-4-yl]piperidin-3-ol?
The canonical SMILES for (3S)-1-[2-(4-methylsulfonyl-1,4-diazepan-1-yl)pyrimidin-4-yl]piperidin-3-ol is CS(=O)(=O)N1CCCN(c2nccc(N3CCC[C@H](O)C3)n2)CC1.
What is the InChIKey of (3S)-1-[2-(4-methylsulfonyl-1,4-diazepan-1-yl)pyrimidin-4-yl]piperidin-3-ol?
The InChIKey is GODOCUYOSPATQZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H25N5O3S/c1-24(22,23)20-9-3-8-18(10-11-20)15-16-6-5-14(17-15)19-7-2-4-13(21)12-19/h5-6,13,21H,2-4,7-12H2,1H3/t13-/m0/s1.
What are the key properties of (3S)-1-[2-(4-methylsulfonyl-1,4-diazepan-1-yl)pyrimidin-4-yl]piperidin-3-ol?
(3S)-1-[2-(4-methylsulfonyl-1,4-diazepan-1-yl)pyrimidin-4-yl]piperidin-3-ol has a molecular weight of 355.46 g/mol, XLogP of -0.09, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-(4-methylsulfonyl-1,4-diazepan-1-yl)pyrimidin-4-yl]piperidin-3-ol is sourced from PubChem (CID 95131017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).