4-[5-(1-methylsulfonylpiperidin-4-yl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol

C23H37N5O3S — CID 146402898

IUPAC4-[5-(1-methylsulfonylpiperidin-4-yl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
SMILESCCC[C@H](C)Nc1ncc2c(C3CCN(S(C)(=O)=O)CC3)cn(C3CCC(O)CC3)c2n1
InChIInChI=1S/C23H37N5O3S/c1-4-5-16(2)25-23-24-14-20-21(17-10-12-27(13-11-17)32(3,30)31)15-28(22(20)26-23)18-6-8-19(29)9-7-18/h14-19,29H,4-13H2,1-3H3,(H,24,25,26)/t16-,18?,19?/m0/s1
InChIKeyRNOGFYURWHXLGG-IVMQYODDSA-N
MW463.65 g/mol
LogP3.65
Rot. Bonds7

About 4-[5-(1-methylsulfonylpiperidin-4-yl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol

4-[5-(1-methylsulfonylpiperidin-4-yl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol (PubChem CID 146402898) has the molecular formula C23H37N5O3S and a molecular weight of 463.65 g/mol. Its IUPAC name is 4-[5-(1-methylsulfonylpiperidin-4-yl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[5-(1-methylsulfonylpiperidin-4-yl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
PubChem CID146402898
Molecular FormulaC23H37N5O3S
Molecular Weight463.65 g/mol
Exact Mass463.26
IUPAC Name4-[5-(1-methylsulfonylpiperidin-4-yl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
SMILESCCC[C@H](C)Nc1ncc2c(C3CCN(S(C)(=O)=O)CC3)cn(C3CCC(O)CC3)c2n1
InChIInChI=1S/C23H37N5O3S/c1-4-5-16(2)25-23-24-14-20-21(17-10-12-27(13-11-17)32(3,30)31)15-28(22(20)26-23)18-6-8-19(29)9-7-18/h14-19,29H,4-13H2,1-3H3,(H,24,25,26)/t16-,18?,19?/m0/s1
InChIKeyRNOGFYURWHXLGG-IVMQYODDSA-N
XLogP3.65
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.65
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[5-(1-methylsulfonylpiperidin-4-yl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(1-methylsulfonylpiperidin-4-yl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?
The IUPAC name of 4-[5-(1-methylsulfonylpiperidin-4-yl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol (CID 146402898) is 4-[5-(1-methylsulfonylpiperidin-4-yl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol.
What is the SMILES notation for 4-[5-(1-methylsulfonylpiperidin-4-yl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?
The canonical SMILES for 4-[5-(1-methylsulfonylpiperidin-4-yl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol is CCC[C@H](C)Nc1ncc2c(C3CCN(S(C)(=O)=O)CC3)cn(C3CCC(O)CC3)c2n1.
What is the InChIKey of 4-[5-(1-methylsulfonylpiperidin-4-yl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?
The InChIKey is RNOGFYURWHXLGG-IVMQYODDSA-N. The full InChI is InChI=1S/C23H37N5O3S/c1-4-5-16(2)25-23-24-14-20-21(17-10-12-27(13-11-17)32(3,30)31)15-28(22(20)26-23)18-6-8-19(29)9-7-18/h14-19,29H,4-13H2,1-3H3,(H,24,25,26)/t16-,18?,19?/m0/s1.
What are the key properties of 4-[5-(1-methylsulfonylpiperidin-4-yl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?
4-[5-(1-methylsulfonylpiperidin-4-yl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol has a molecular weight of 463.65 g/mol, XLogP of 3.65, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(1-methylsulfonylpiperidin-4-yl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol is sourced from PubChem (CID 146402898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).