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

C29H40N6O — CID 123256177

IUPAC4-[5-[4-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)phenyl]-2-(pentan-2-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
SMILESCCCC(C)Nc1ncc2c(-c3ccc(CN4CC5CC4CN5)cc3)cn(C3CCC(O)CC3)c2n1
InChIInChI=1S/C29H40N6O/c1-3-4-19(2)32-29-31-15-26-27(18-35(28(26)33-29)23-9-11-25(36)12-10-23)21-7-5-20(6-8-21)16-34-17-22-13-24(34)14-30-22/h5-8,15,18-19,22-25,30,36H,3-4,9-14,16-17H2,1-2H3,(H,31,32,33)
InChIKeyVIGCPMICTQXYCP-UHFFFAOYSA-N
MW488.68 g/mol
LogP4.72
Rot. Bonds8

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

4-[5-[4-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)phenyl]-2-(pentan-2-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol (PubChem CID 123256177) has the molecular formula C29H40N6O and a molecular weight of 488.68 g/mol. Its IUPAC name is 4-[5-[4-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)phenyl]-2-(pentan-2-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[5-[4-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)phenyl]-2-(pentan-2-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
PubChem CID123256177
Molecular FormulaC29H40N6O
Molecular Weight488.68 g/mol
Exact Mass488.33
IUPAC Name4-[5-[4-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)phenyl]-2-(pentan-2-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
SMILESCCCC(C)Nc1ncc2c(-c3ccc(CN4CC5CC4CN5)cc3)cn(C3CCC(O)CC3)c2n1
InChIInChI=1S/C29H40N6O/c1-3-4-19(2)32-29-31-15-26-27(18-35(28(26)33-29)23-9-11-25(36)12-10-23)21-7-5-20(6-8-21)16-34-17-22-13-24(34)14-30-22/h5-8,15,18-19,22-25,30,36H,3-4,9-14,16-17H2,1-2H3,(H,31,32,33)
InChIKeyVIGCPMICTQXYCP-UHFFFAOYSA-N
XLogP4.72
TPSA78.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.68
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[5-[4-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)phenyl]-2-(pentan-2-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Slv320
CID 9953065
4-[5-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
CID 118443595
4-(2-(2-Cyclopropylethylamino)-5-(4-((4-methylpiperazin-1-yl)methyl)phenyl)pyrrolo(2,3-d)pyrimidin-7-yl)cyclohexan-1-ol
CID 89495685
trans-4-(2-(Butylamino)-5-(4-((4-methylpiperazin-1-yl)methyl)phenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)cyclohexanol
CID 73425588
4-[2-(Butylamino)-5-[3-fluoro-4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
CID 89495775
4-[2-(Butylamino)-5-[4-[1-(4-methylpiperazin-1-yl)cyclopropyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
CID 145991936
4-[[6-[(4-Phenylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexan-1-ol
CID 10139208
2-(4-Cyclohexylamino-5-phenyl-pyrrolo[2,3-d]pyrimidin-7-yl)-5-methyl-tetrahydro-furan-3,4-diol
CID 10525523
4-[(4-Indol-1-ylpyrimidin-2-yl)amino]cyclohexan-1-ol
CID 24957308
3-(4-Amino-5-phenyl-pyrrolo[2,3-d]pyrimidin-7-yl)-cyclobutanol
CID 44381267
3-(4-Amino-5-phenyl-pyrrolo[2,3-d]pyrimidin-7-yl)-cyclopentanol
CID 44381268
2-(4-Amino-5-phenyl-pyrrolo[2,3-d]pyrimidin-7-yl)-3-phenyl-propan-1-ol
CID 44381508

Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)phenyl]-2-(pentan-2-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?
The IUPAC name of 4-[5-[4-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)phenyl]-2-(pentan-2-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol (CID 123256177) is 4-[5-[4-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)phenyl]-2-(pentan-2-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol.
What is the SMILES notation for 4-[5-[4-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)phenyl]-2-(pentan-2-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?
The canonical SMILES for 4-[5-[4-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)phenyl]-2-(pentan-2-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol is CCCC(C)Nc1ncc2c(-c3ccc(CN4CC5CC4CN5)cc3)cn(C3CCC(O)CC3)c2n1.
What is the InChIKey of 4-[5-[4-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)phenyl]-2-(pentan-2-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?
The InChIKey is VIGCPMICTQXYCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N6O/c1-3-4-19(2)32-29-31-15-26-27(18-35(28(26)33-29)23-9-11-25(36)12-10-23)21-7-5-20(6-8-21)16-34-17-22-13-24(34)14-30-22/h5-8,15,18-19,22-25,30,36H,3-4,9-14,16-17H2,1-2H3,(H,31,32,33).
What are the key properties of 4-[5-[4-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)phenyl]-2-(pentan-2-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?
4-[5-[4-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)phenyl]-2-(pentan-2-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol has a molecular weight of 488.68 g/mol, XLogP of 4.72, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)phenyl]-2-(pentan-2-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol is sourced from PubChem (CID 123256177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).