4-[5-[1-[(2,6-dimethyl-4-pyridinyl)methyl]piperidin-4-yl]-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol

C30H44N6O — CID 146403013

IUPAC4-[5-[1-[(2,6-dimethyl-4-pyridinyl)methyl]piperidin-4-yl]-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
SMILESCCC[C@H](C)Nc1ncc2c(C3CCN(Cc4cc(C)nc(C)c4)CC3)cn(C3CCC(O)CC3)c2n1
InChIInChI=1S/C30H44N6O/c1-5-6-20(2)33-30-31-17-27-28(19-36(29(27)34-30)25-7-9-26(37)10-8-25)24-11-13-35(14-12-24)18-23-15-21(3)32-22(4)16-23/h15-17,19-20,24-26,37H,5-14,18H2,1-4H3,(H,31,33,34)/t20-,25?,26?/m0/s1
InChIKeyKDYGVGVZGXBONW-WOEOTAOXSA-N
MW504.72 g/mol
LogP5.90
Rot. Bonds8

About 4-[5-[1-[(2,6-dimethyl-4-pyridinyl)methyl]piperidin-4-yl]-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol

4-[5-[1-[(2,6-dimethyl-4-pyridinyl)methyl]piperidin-4-yl]-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol (PubChem CID 146403013) has the molecular formula C30H44N6O and a molecular weight of 504.72 g/mol. Its IUPAC name is 4-[5-[1-[(2,6-dimethyl-4-pyridinyl)methyl]piperidin-4-yl]-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[5-[1-[(2,6-dimethyl-4-pyridinyl)methyl]piperidin-4-yl]-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
PubChem CID146403013
Molecular FormulaC30H44N6O
Molecular Weight504.72 g/mol
Exact Mass504.36
IUPAC Name4-[5-[1-[(2,6-dimethyl-4-pyridinyl)methyl]piperidin-4-yl]-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
SMILESCCC[C@H](C)Nc1ncc2c(C3CCN(Cc4cc(C)nc(C)c4)CC3)cn(C3CCC(O)CC3)c2n1
InChIInChI=1S/C30H44N6O/c1-5-6-20(2)33-30-31-17-27-28(19-36(29(27)34-30)25-7-9-26(37)10-8-25)24-11-13-35(14-12-24)18-23-15-21(3)32-22(4)16-23/h15-17,19-20,24-26,37H,5-14,18H2,1-4H3,(H,31,33,34)/t20-,25?,26?/m0/s1
InChIKeyKDYGVGVZGXBONW-WOEOTAOXSA-N
XLogP5.90
TPSA79.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.72
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[5-[1-[(2,6-dimethyl-4-pyridinyl)methyl]piperidin-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-[(2,6-dimethyl-4-pyridinyl)methyl]piperidin-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-[(2,6-dimethyl-4-pyridinyl)methyl]piperidin-4-yl]-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol (CID 146403013) is 4-[5-[1-[(2,6-dimethyl-4-pyridinyl)methyl]piperidin-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-[(2,6-dimethyl-4-pyridinyl)methyl]piperidin-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-[(2,6-dimethyl-4-pyridinyl)methyl]piperidin-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(Cc4cc(C)nc(C)c4)CC3)cn(C3CCC(O)CC3)c2n1.
What is the InChIKey of 4-[5-[1-[(2,6-dimethyl-4-pyridinyl)methyl]piperidin-4-yl]-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?
The InChIKey is KDYGVGVZGXBONW-WOEOTAOXSA-N. The full InChI is InChI=1S/C30H44N6O/c1-5-6-20(2)33-30-31-17-27-28(19-36(29(27)34-30)25-7-9-26(37)10-8-25)24-11-13-35(14-12-24)18-23-15-21(3)32-22(4)16-23/h15-17,19-20,24-26,37H,5-14,18H2,1-4H3,(H,31,33,34)/t20-,25?,26?/m0/s1.
What are the key properties of 4-[5-[1-[(2,6-dimethyl-4-pyridinyl)methyl]piperidin-4-yl]-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?
4-[5-[1-[(2,6-dimethyl-4-pyridinyl)methyl]piperidin-4-yl]-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol has a molecular weight of 504.72 g/mol, XLogP of 5.90, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[1-[(2,6-dimethyl-4-pyridinyl)methyl]piperidin-4-yl]-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol is sourced from PubChem (CID 146403013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).