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

C22H35N5O — CID 134524258

IUPAC4-[2-[[(2S)-pentan-2-yl]amino]-5-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
SMILESCCC[C@H](C)Nc1ncc2c(C3CCNCC3)cn(C3CCC(O)CC3)c2n1
InChIInChI=1S/C22H35N5O/c1-3-4-15(2)25-22-24-13-19-20(16-9-11-23-12-10-16)14-27(21(19)26-22)17-5-7-18(28)8-6-17/h13-18,23,28H,3-12H2,1-2H3,(H,24,25,26)/t15-,17?,18?/m0/s1
InChIKeyFSEJTXYPUWBYGR-ZLPCBKJTSA-N
MW385.56 g/mol
LogP3.97
Rot. Bonds6

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

4-[2-[[(2S)-pentan-2-yl]amino]-5-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol (PubChem CID 134524258) has the molecular formula C22H35N5O and a molecular weight of 385.56 g/mol. Its IUPAC name is 4-[2-[[(2S)-pentan-2-yl]amino]-5-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[2-[[(2S)-pentan-2-yl]amino]-5-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
PubChem CID134524258
Molecular FormulaC22H35N5O
Molecular Weight385.56 g/mol
Exact Mass385.28
IUPAC Name4-[2-[[(2S)-pentan-2-yl]amino]-5-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
SMILESCCC[C@H](C)Nc1ncc2c(C3CCNCC3)cn(C3CCC(O)CC3)c2n1
InChIInChI=1S/C22H35N5O/c1-3-4-15(2)25-22-24-13-19-20(16-9-11-23-12-10-16)14-27(21(19)26-22)17-5-7-18(28)8-6-17/h13-18,23,28H,3-12H2,1-2H3,(H,24,25,26)/t15-,17?,18?/m0/s1
InChIKeyFSEJTXYPUWBYGR-ZLPCBKJTSA-N
XLogP3.97
TPSA75.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.56
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(2S)-pentan-2-yl]amino]-5-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?
The IUPAC name of 4-[2-[[(2S)-pentan-2-yl]amino]-5-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol (CID 134524258) is 4-[2-[[(2S)-pentan-2-yl]amino]-5-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol.
What is the SMILES notation for 4-[2-[[(2S)-pentan-2-yl]amino]-5-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?
The canonical SMILES for 4-[2-[[(2S)-pentan-2-yl]amino]-5-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol is CCC[C@H](C)Nc1ncc2c(C3CCNCC3)cn(C3CCC(O)CC3)c2n1.
What is the InChIKey of 4-[2-[[(2S)-pentan-2-yl]amino]-5-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?
The InChIKey is FSEJTXYPUWBYGR-ZLPCBKJTSA-N. The full InChI is InChI=1S/C22H35N5O/c1-3-4-15(2)25-22-24-13-19-20(16-9-11-23-12-10-16)14-27(21(19)26-22)17-5-7-18(28)8-6-17/h13-18,23,28H,3-12H2,1-2H3,(H,24,25,26)/t15-,17?,18?/m0/s1.
What are the key properties of 4-[2-[[(2S)-pentan-2-yl]amino]-5-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?
4-[2-[[(2S)-pentan-2-yl]amino]-5-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol has a molecular weight of 385.56 g/mol, XLogP of 3.97, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[(2S)-pentan-2-yl]amino]-5-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol is sourced from PubChem (CID 134524258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).