1-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonyl]piperidin-4-ol

C19H29N5O3S — CID 51354806

IUPAC1-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonyl]piperidin-4-ol
SMILESCN(c1ncnc2[nH]ccc12)C1CCC(CS(=O)(=O)N2CCC(O)CC2)CC1
InChIInChI=1S/C19H29N5O3S/c1-23(19-17-6-9-20-18(17)21-13-22-19)15-4-2-14(3-5-15)12-28(26,27)24-10-7-16(25)8-11-24/h6,9,13-16,25H,2-5,7-8,10-12H2,1H3,(H,20,21,22)
InChIKeyQUUQHDKVPKLLLY-UHFFFAOYSA-N
MW407.54 g/mol
LogP1.74
Rot. Bonds5

About 1-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonyl]piperidin-4-ol

1-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonyl]piperidin-4-ol (PubChem CID 51354806) has the molecular formula C19H29N5O3S and a molecular weight of 407.54 g/mol. Its IUPAC name is 1-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonyl]piperidin-4-ol.

Molecular Properties

Compound Name1-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonyl]piperidin-4-ol
PubChem CID51354806
Molecular FormulaC19H29N5O3S
Molecular Weight407.54 g/mol
Exact Mass407.20
IUPAC Name1-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonyl]piperidin-4-ol
SMILESCN(c1ncnc2[nH]ccc12)C1CCC(CS(=O)(=O)N2CCC(O)CC2)CC1
InChIInChI=1S/C19H29N5O3S/c1-23(19-17-6-9-20-18(17)21-13-22-19)15-4-2-14(3-5-15)12-28(26,27)24-10-7-16(25)8-11-24/h6,9,13-16,25H,2-5,7-8,10-12H2,1H3,(H,20,21,22)
InChIKeyQUUQHDKVPKLLLY-UHFFFAOYSA-N
XLogP1.74
TPSA102.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonyl]piperidin-4-ol with MolForge

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Related Compounds

1-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonyl]piperidine-3,4-diol
CID 75630720
(3R,4S)-1-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonyl]piperidine-3,4-diol
CID 51354807
(3R,4R)-1-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonyl]pyrrolidine-3,4-diol
CID 51355382
N-[4-[[4-(methoxymethyl)piperidin-1-yl]sulfonylmethyl]cyclohexyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 51354538
[(3R)-1-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonyl]pyrrolidin-3-yl]methanol
CID 58293101
N-methyl-N-[4-[(3-methylsulfonylpyrrolidin-1-yl)sulfonylmethyl]cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 67221769
N-[4-[[3-(benzenesulfonyl)azetidin-1-yl]sulfonylmethyl]cyclohexyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 58293168
N-methyl-N-[4-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]sulfonylmethyl]cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 58293208
N-[4-[[4-(5,6-dimethyl-2-pyridinyl)piperazin-1-yl]sulfonylmethyl]cyclohexyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 58293111
N-methyl-N-[4-[[(3S,4S)-3-methyl-4-methylsulfonylpyrrolidin-1-yl]sulfonylmethyl]cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 58293132
tert-butyl 2-[(3R)-1-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonyl]pyrrolidin-3-yl]acetate
CID 58293170
N-methyl-N-[4-[[3-(2-methylpropoxy)piperidin-1-yl]sulfonylmethyl]cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 51354535

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonyl]piperidin-4-ol?
The IUPAC name of 1-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonyl]piperidin-4-ol (CID 51354806) is 1-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonyl]piperidin-4-ol.
What is the SMILES notation for 1-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonyl]piperidin-4-ol?
The canonical SMILES for 1-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonyl]piperidin-4-ol is CN(c1ncnc2[nH]ccc12)C1CCC(CS(=O)(=O)N2CCC(O)CC2)CC1.
What is the InChIKey of 1-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonyl]piperidin-4-ol?
The InChIKey is QUUQHDKVPKLLLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O3S/c1-23(19-17-6-9-20-18(17)21-13-22-19)15-4-2-14(3-5-15)12-28(26,27)24-10-7-16(25)8-11-24/h6,9,13-16,25H,2-5,7-8,10-12H2,1H3,(H,20,21,22).
What are the key properties of 1-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonyl]piperidin-4-ol?
1-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonyl]piperidin-4-ol has a molecular weight of 407.54 g/mol, XLogP of 1.74, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonyl]piperidin-4-ol is sourced from PubChem (CID 51354806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).