3-[[4-[[4-[(3-hydroxypiperidin-1-yl)sulfonylmethyl]cyclohexyl]amino]pyrimidin-2-yl]amino]-1H-pyridin-2-one

C21H30N6O4S — CID 71498553

IUPAC3-[[4-[[4-[(3-hydroxypiperidin-1-yl)sulfonylmethyl]cyclohexyl]amino]pyrimidin-2-yl]amino]-1H-pyridin-2-one
SMILESO=c1[nH]cccc1Nc1nccc(NC2CCC(CS(=O)(=O)N3CCCC(O)C3)CC2)n1
InChIInChI=1S/C21H30N6O4S/c28-17-3-2-12-27(13-17)32(30,31)14-15-5-7-16(8-6-15)24-19-9-11-23-21(26-19)25-18-4-1-10-22-20(18)29/h1,4,9-11,15-17,28H,2-3,5-8,12-14H2,(H,22,29)(H2,23,24,25,26)
InChIKeyVQXUSBCYVIZVCV-UHFFFAOYSA-N
MW462.58 g/mol
LogP1.67
Rot. Bonds7

About 3-[[4-[[4-[(3-hydroxypiperidin-1-yl)sulfonylmethyl]cyclohexyl]amino]pyrimidin-2-yl]amino]-1H-pyridin-2-one

3-[[4-[[4-[(3-hydroxypiperidin-1-yl)sulfonylmethyl]cyclohexyl]amino]pyrimidin-2-yl]amino]-1H-pyridin-2-one (PubChem CID 71498553) has the molecular formula C21H30N6O4S and a molecular weight of 462.58 g/mol. Its IUPAC name is 3-[[4-[[4-[(3-hydroxypiperidin-1-yl)sulfonylmethyl]cyclohexyl]amino]pyrimidin-2-yl]amino]-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[[4-[[4-[(3-hydroxypiperidin-1-yl)sulfonylmethyl]cyclohexyl]amino]pyrimidin-2-yl]amino]-1H-pyridin-2-one
PubChem CID71498553
Molecular FormulaC21H30N6O4S
Molecular Weight462.58 g/mol
Exact Mass462.20
IUPAC Name3-[[4-[[4-[(3-hydroxypiperidin-1-yl)sulfonylmethyl]cyclohexyl]amino]pyrimidin-2-yl]amino]-1H-pyridin-2-one
SMILESO=c1[nH]cccc1Nc1nccc(NC2CCC(CS(=O)(=O)N3CCCC(O)C3)CC2)n1
InChIInChI=1S/C21H30N6O4S/c28-17-3-2-12-27(13-17)32(30,31)14-15-5-7-16(8-6-15)24-19-9-11-23-21(26-19)25-18-4-1-10-22-20(18)29/h1,4,9-11,15-17,28H,2-3,5-8,12-14H2,(H,22,29)(H2,23,24,25,26)
InChIKeyVQXUSBCYVIZVCV-UHFFFAOYSA-N
XLogP1.67
TPSA140.31 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.58
LogP ≤ 51.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 3-[[4-[[4-[(3-hydroxypiperidin-1-yl)sulfonylmethyl]cyclohexyl]amino]pyrimidin-2-yl]amino]-1H-pyridin-2-one with MolForge

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Related Compounds

1-(cyclopropylmethylsulfonyl)piperidin-3-ol
CID 64987994
9-[(1R,3S)-3-hydroxycyclohexyl]-2-[(2-oxo-1H-pyridin-3-yl)amino]-7H-purin-8-one
CID 71061374
4-[(2-hydrazinylpyrimidin-4-yl)amino]cyclohexan-1-ol
CID 80932479
3-[[2-[(2-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]piperidine-1-carboxylic acid
CID 71246113
4-N-cycloheptyl-2-N-(2-ethoxyphenyl)pyrimidine-2,4-diamine
CID 112899905
4-N-cycloheptyl-2-N-(2-propan-2-ylphenyl)pyrimidine-2,4-diamine
CID 112899886
2-N,4-N-dicyclopentylpyrimidine-2,4-diamine
CID 112884114
(3S)-1-benzylsulfonylpiperidin-3-ol
CID 92966032
4-N-cyclopentyl-2-N-(2,6-dimethylphenyl)pyrimidine-2,4-diamine
CID 112884209
1-[[3-(propylamino)-2-pyridinyl]sulfonyl]piperidin-3-ol
CID 103305498
1-[[2-(ethylamino)-3-pyridinyl]sulfonyl]piperidin-3-ol
CID 55043660
1-(cyclohexylmethylsulfonyl)-N-methylpiperidin-3-amine;hydrochloride
CID 120715396

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[4-[(3-hydroxypiperidin-1-yl)sulfonylmethyl]cyclohexyl]amino]pyrimidin-2-yl]amino]-1H-pyridin-2-one?
The IUPAC name of 3-[[4-[[4-[(3-hydroxypiperidin-1-yl)sulfonylmethyl]cyclohexyl]amino]pyrimidin-2-yl]amino]-1H-pyridin-2-one (CID 71498553) is 3-[[4-[[4-[(3-hydroxypiperidin-1-yl)sulfonylmethyl]cyclohexyl]amino]pyrimidin-2-yl]amino]-1H-pyridin-2-one.
What is the SMILES notation for 3-[[4-[[4-[(3-hydroxypiperidin-1-yl)sulfonylmethyl]cyclohexyl]amino]pyrimidin-2-yl]amino]-1H-pyridin-2-one?
The canonical SMILES for 3-[[4-[[4-[(3-hydroxypiperidin-1-yl)sulfonylmethyl]cyclohexyl]amino]pyrimidin-2-yl]amino]-1H-pyridin-2-one is O=c1[nH]cccc1Nc1nccc(NC2CCC(CS(=O)(=O)N3CCCC(O)C3)CC2)n1.
What is the InChIKey of 3-[[4-[[4-[(3-hydroxypiperidin-1-yl)sulfonylmethyl]cyclohexyl]amino]pyrimidin-2-yl]amino]-1H-pyridin-2-one?
The InChIKey is VQXUSBCYVIZVCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O4S/c28-17-3-2-12-27(13-17)32(30,31)14-15-5-7-16(8-6-15)24-19-9-11-23-21(26-19)25-18-4-1-10-22-20(18)29/h1,4,9-11,15-17,28H,2-3,5-8,12-14H2,(H,22,29)(H2,23,24,25,26).
What are the key properties of 3-[[4-[[4-[(3-hydroxypiperidin-1-yl)sulfonylmethyl]cyclohexyl]amino]pyrimidin-2-yl]amino]-1H-pyridin-2-one?
3-[[4-[[4-[(3-hydroxypiperidin-1-yl)sulfonylmethyl]cyclohexyl]amino]pyrimidin-2-yl]amino]-1H-pyridin-2-one has a molecular weight of 462.58 g/mol, XLogP of 1.67, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[4-[(3-hydroxypiperidin-1-yl)sulfonylmethyl]cyclohexyl]amino]pyrimidin-2-yl]amino]-1H-pyridin-2-one is sourced from PubChem (CID 71498553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).