4-[2-(butylamino)-5-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol

C27H38N6O — CID 118446434

IUPAC4-[2-(butylamino)-5-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
SMILESCCCCNc1ncc2c(-c3ccc(N4CCN(C)CC4)cc3)cn(C3CCC(O)CC3)c2n1
InChIInChI=1S/C27H38N6O/c1-3-4-13-28-27-29-18-24-25(19-33(26(24)30-27)22-9-11-23(34)12-10-22)20-5-7-21(8-6-20)32-16-14-31(2)15-17-32/h5-8,18-19,22-23,34H,3-4,9-17H2,1-2H3,(H,28,29,30)
InChIKeyQDCNDOVOAIZYTL-UHFFFAOYSA-N
MW462.64 g/mol
LogP4.54
Rot. Bonds7

About 4-[2-(butylamino)-5-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol

4-[2-(butylamino)-5-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol (PubChem CID 118446434) has the molecular formula C27H38N6O and a molecular weight of 462.64 g/mol. Its IUPAC name is 4-[2-(butylamino)-5-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[2-(butylamino)-5-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
PubChem CID118446434
Molecular FormulaC27H38N6O
Molecular Weight462.64 g/mol
Exact Mass462.31
IUPAC Name4-[2-(butylamino)-5-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
SMILESCCCCNc1ncc2c(-c3ccc(N4CCN(C)CC4)cc3)cn(C3CCC(O)CC3)c2n1
InChIInChI=1S/C27H38N6O/c1-3-4-13-28-27-29-18-24-25(19-33(26(24)30-27)22-9-11-23(34)12-10-22)20-5-7-21(8-6-20)32-16-14-31(2)15-17-32/h5-8,18-19,22-23,34H,3-4,9-17H2,1-2H3,(H,28,29,30)
InChIKeyQDCNDOVOAIZYTL-UHFFFAOYSA-N
XLogP4.54
TPSA69.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.64
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[2-(butylamino)-5-[4-(4-methylpiperazin-1-yl)phenyl]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

Frequently Asked Questions

What is the IUPAC name of 4-[2-(butylamino)-5-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?
The IUPAC name of 4-[2-(butylamino)-5-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol (CID 118446434) is 4-[2-(butylamino)-5-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol.
What is the SMILES notation for 4-[2-(butylamino)-5-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?
The canonical SMILES for 4-[2-(butylamino)-5-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol is CCCCNc1ncc2c(-c3ccc(N4CCN(C)CC4)cc3)cn(C3CCC(O)CC3)c2n1.
What is the InChIKey of 4-[2-(butylamino)-5-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?
The InChIKey is QDCNDOVOAIZYTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N6O/c1-3-4-13-28-27-29-18-24-25(19-33(26(24)30-27)22-9-11-23(34)12-10-22)20-5-7-21(8-6-20)32-16-14-31(2)15-17-32/h5-8,18-19,22-23,34H,3-4,9-17H2,1-2H3,(H,28,29,30).
What are the key properties of 4-[2-(butylamino)-5-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?
4-[2-(butylamino)-5-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol has a molecular weight of 462.64 g/mol, XLogP of 4.54, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(butylamino)-5-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol is sourced from PubChem (CID 118446434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).