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

C30H44N6O — CID 118443553

IUPAC4-[2-(2-ethylbutylamino)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
SMILESCCC(CC)CNc1ncc2c(-c3ccc(CN4CCN(C)CC4)cc3)cn(C3CCC(O)CC3)c2n1
InChIInChI=1S/C30H44N6O/c1-4-22(5-2)18-31-30-32-19-27-28(21-36(29(27)33-30)25-10-12-26(37)13-11-25)24-8-6-23(7-9-24)20-35-16-14-34(3)15-17-35/h6-9,19,21-22,25-26,37H,4-5,10-18,20H2,1-3H3,(H,31,32,33)
InChIKeyTXWNXKWLAPMNOZ-UHFFFAOYSA-N
MW504.72 g/mol
LogP5.17
Rot. Bonds9

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

4-[2-(2-ethylbutylamino)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol (PubChem CID 118443553) has the molecular formula C30H44N6O and a molecular weight of 504.72 g/mol. Its IUPAC name is 4-[2-(2-ethylbutylamino)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[2-(2-ethylbutylamino)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
PubChem CID118443553
Molecular FormulaC30H44N6O
Molecular Weight504.72 g/mol
Exact Mass504.36
IUPAC Name4-[2-(2-ethylbutylamino)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
SMILESCCC(CC)CNc1ncc2c(-c3ccc(CN4CCN(C)CC4)cc3)cn(C3CCC(O)CC3)c2n1
InChIInChI=1S/C30H44N6O/c1-4-22(5-2)18-31-30-32-19-27-28(21-36(29(27)33-30)25-10-12-26(37)13-11-25)24-8-6-23(7-9-24)20-35-16-14-34(3)15-17-35/h6-9,19,21-22,25-26,37H,4-5,10-18,20H2,1-3H3,(H,31,32,33)
InChIKeyTXWNXKWLAPMNOZ-UHFFFAOYSA-N
XLogP5.17
TPSA69.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.72
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[2-(2-ethylbutylamino)-5-[4-[(4-methylpiperazin-1-yl)methyl]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-(2-ethylbutylamino)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?
The IUPAC name of 4-[2-(2-ethylbutylamino)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol (CID 118443553) is 4-[2-(2-ethylbutylamino)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol.
What is the SMILES notation for 4-[2-(2-ethylbutylamino)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?
The canonical SMILES for 4-[2-(2-ethylbutylamino)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol is CCC(CC)CNc1ncc2c(-c3ccc(CN4CCN(C)CC4)cc3)cn(C3CCC(O)CC3)c2n1.
What is the InChIKey of 4-[2-(2-ethylbutylamino)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?
The InChIKey is TXWNXKWLAPMNOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44N6O/c1-4-22(5-2)18-31-30-32-19-27-28(21-36(29(27)33-30)25-10-12-26(37)13-11-25)24-8-6-23(7-9-24)20-35-16-14-34(3)15-17-35/h6-9,19,21-22,25-26,37H,4-5,10-18,20H2,1-3H3,(H,31,32,33).
What are the key properties of 4-[2-(2-ethylbutylamino)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?
4-[2-(2-ethylbutylamino)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol has a molecular weight of 504.72 g/mol, XLogP of 5.17, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-ethylbutylamino)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol is sourced from PubChem (CID 118443553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).