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

C24H32N6O3S2 — CID 58293091

IUPAC(3S)-1-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonyl]-3-(pyridin-2-ylsulfanylmethyl)pyrrolidin-3-ol
SMILESCN(c1ncnc2[nH]ccc12)C1CCC(CS(=O)(=O)N2CC[C@@](O)(CSc3ccccn3)C2)CC1
InChIInChI=1S/C24H32N6O3S2/c1-29(23-20-9-12-26-22(20)27-17-28-23)19-7-5-18(6-8-19)14-35(32,33)30-13-10-24(31,15-30)16-34-21-4-2-3-11-25-21/h2-4,9,11-12,17-19,31H,5-8,10,13-16H2,1H3,(H,26,27,28)/t18?,19?,24-/m0/s1
InChIKeyMXULUDRHBGQSRA-MORLXBONSA-N
MW516.69 g/mol
LogP2.91
Rot. Bonds8

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

(3S)-1-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonyl]-3-(pyridin-2-ylsulfanylmethyl)pyrrolidin-3-ol (PubChem CID 58293091) has the molecular formula C24H32N6O3S2 and a molecular weight of 516.69 g/mol. Its IUPAC name is (3S)-1-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonyl]-3-(pyridin-2-ylsulfanylmethyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S)-1-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonyl]-3-(pyridin-2-ylsulfanylmethyl)pyrrolidin-3-ol
PubChem CID58293091
Molecular FormulaC24H32N6O3S2
Molecular Weight516.69 g/mol
Exact Mass516.20
IUPAC Name(3S)-1-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonyl]-3-(pyridin-2-ylsulfanylmethyl)pyrrolidin-3-ol
SMILESCN(c1ncnc2[nH]ccc12)C1CCC(CS(=O)(=O)N2CC[C@@](O)(CSc3ccccn3)C2)CC1
InChIInChI=1S/C24H32N6O3S2/c1-29(23-20-9-12-26-22(20)27-17-28-23)19-7-5-18(6-8-19)14-35(32,33)30-13-10-24(31,15-30)16-34-21-4-2-3-11-25-21/h2-4,9,11-12,17-19,31H,5-8,10,13-16H2,1H3,(H,26,27,28)/t18?,19?,24-/m0/s1
InChIKeyMXULUDRHBGQSRA-MORLXBONSA-N
XLogP2.91
TPSA115.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.69
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonyl]-3-(pyridin-2-ylsulfanylmethyl)pyrrolidin-3-ol?
The IUPAC name of (3S)-1-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonyl]-3-(pyridin-2-ylsulfanylmethyl)pyrrolidin-3-ol (CID 58293091) is (3S)-1-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonyl]-3-(pyridin-2-ylsulfanylmethyl)pyrrolidin-3-ol.
What is the SMILES notation for (3S)-1-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonyl]-3-(pyridin-2-ylsulfanylmethyl)pyrrolidin-3-ol?
The canonical SMILES for (3S)-1-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonyl]-3-(pyridin-2-ylsulfanylmethyl)pyrrolidin-3-ol is CN(c1ncnc2[nH]ccc12)C1CCC(CS(=O)(=O)N2CC[C@@](O)(CSc3ccccn3)C2)CC1.
What is the InChIKey of (3S)-1-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonyl]-3-(pyridin-2-ylsulfanylmethyl)pyrrolidin-3-ol?
The InChIKey is MXULUDRHBGQSRA-MORLXBONSA-N. The full InChI is InChI=1S/C24H32N6O3S2/c1-29(23-20-9-12-26-22(20)27-17-28-23)19-7-5-18(6-8-19)14-35(32,33)30-13-10-24(31,15-30)16-34-21-4-2-3-11-25-21/h2-4,9,11-12,17-19,31H,5-8,10,13-16H2,1H3,(H,26,27,28)/t18?,19?,24-/m0/s1.
What are the key properties of (3S)-1-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonyl]-3-(pyridin-2-ylsulfanylmethyl)pyrrolidin-3-ol?
(3S)-1-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonyl]-3-(pyridin-2-ylsulfanylmethyl)pyrrolidin-3-ol has a molecular weight of 516.69 g/mol, XLogP of 2.91, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonyl]-3-(pyridin-2-ylsulfanylmethyl)pyrrolidin-3-ol is sourced from PubChem (CID 58293091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).