4-[5-[4-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)phenyl]-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol

C30H41N5O — CID 118443594

IUPAC4-[5-[4-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)phenyl]-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
SMILESCCC[C@H](C)Nc1ncc2c(-c3ccc(CN4C5CCC4CC5)cc3)cn(C3CCC(O)CC3)c2n1
InChIInChI=1S/C30H41N5O/c1-3-4-20(2)32-30-31-17-27-28(19-35(29(27)33-30)25-13-15-26(36)16-14-25)22-7-5-21(6-8-22)18-34-23-9-10-24(34)12-11-23/h5-8,17,19-20,23-26,36H,3-4,9-16,18H2,1-2H3,(H,31,32,33)/t20-,23?,24?,25?,26?/m0/s1
InChIKeyWBAXZSZODFIDGK-NLMANCKPSA-N
MW487.69 g/mol
LogP6.30
Rot. Bonds8

About 4-[5-[4-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)phenyl]-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol

4-[5-[4-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)phenyl]-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol (PubChem CID 118443594) has the molecular formula C30H41N5O and a molecular weight of 487.69 g/mol. Its IUPAC name is 4-[5-[4-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)phenyl]-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[5-[4-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)phenyl]-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
PubChem CID118443594
Molecular FormulaC30H41N5O
Molecular Weight487.69 g/mol
Exact Mass487.33
IUPAC Name4-[5-[4-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)phenyl]-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
SMILESCCC[C@H](C)Nc1ncc2c(-c3ccc(CN4C5CCC4CC5)cc3)cn(C3CCC(O)CC3)c2n1
InChIInChI=1S/C30H41N5O/c1-3-4-20(2)32-30-31-17-27-28(19-35(29(27)33-30)25-13-15-26(36)16-14-25)22-7-5-21(6-8-22)18-34-23-9-10-24(34)12-11-23/h5-8,17,19-20,23-26,36H,3-4,9-16,18H2,1-2H3,(H,31,32,33)/t20-,23?,24?,25?,26?/m0/s1
InChIKeyWBAXZSZODFIDGK-NLMANCKPSA-N
XLogP6.30
TPSA66.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.69
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[5-[4-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)phenyl]-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-[4-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)phenyl]-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?
The IUPAC name of 4-[5-[4-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)phenyl]-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol (CID 118443594) is 4-[5-[4-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)phenyl]-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol.
What is the SMILES notation for 4-[5-[4-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)phenyl]-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?
The canonical SMILES for 4-[5-[4-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)phenyl]-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol is CCC[C@H](C)Nc1ncc2c(-c3ccc(CN4C5CCC4CC5)cc3)cn(C3CCC(O)CC3)c2n1.
What is the InChIKey of 4-[5-[4-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)phenyl]-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?
The InChIKey is WBAXZSZODFIDGK-NLMANCKPSA-N. The full InChI is InChI=1S/C30H41N5O/c1-3-4-20(2)32-30-31-17-27-28(19-35(29(27)33-30)25-13-15-26(36)16-14-25)22-7-5-21(6-8-22)18-34-23-9-10-24(34)12-11-23/h5-8,17,19-20,23-26,36H,3-4,9-16,18H2,1-2H3,(H,31,32,33)/t20-,23?,24?,25?,26?/m0/s1.
What are the key properties of 4-[5-[4-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)phenyl]-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?
4-[5-[4-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)phenyl]-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol has a molecular weight of 487.69 g/mol, XLogP of 6.30, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)phenyl]-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol is sourced from PubChem (CID 118443594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).