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

C28H40N6O2 — CID 90362781

IUPAC4-[2-(4-hydroxybutylamino)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
SMILESCN1CCN(Cc2ccc(-c3cn(C4CCC(O)CC4)c4nc(NCCCCO)ncc34)cc2)CC1
InChIInChI=1S/C28H40N6O2/c1-32-13-15-33(16-14-32)19-21-4-6-22(7-5-21)26-20-34(23-8-10-24(36)11-9-23)27-25(26)18-30-28(31-27)29-12-2-3-17-35/h4-7,18,20,23-24,35-36H,2-3,8-17,19H2,1H3,(H,29,30,31)
InChIKeyMIYIUVBGBPRNLG-UHFFFAOYSA-N
MW492.67 g/mol
LogP3.51
Rot. Bonds9

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

4-[2-(4-hydroxybutylamino)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol (PubChem CID 90362781) has the molecular formula C28H40N6O2 and a molecular weight of 492.67 g/mol. Its IUPAC name is 4-[2-(4-hydroxybutylamino)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[2-(4-hydroxybutylamino)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
PubChem CID90362781
Molecular FormulaC28H40N6O2
Molecular Weight492.67 g/mol
Exact Mass492.32
IUPAC Name4-[2-(4-hydroxybutylamino)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
SMILESCN1CCN(Cc2ccc(-c3cn(C4CCC(O)CC4)c4nc(NCCCCO)ncc34)cc2)CC1
InChIInChI=1S/C28H40N6O2/c1-32-13-15-33(16-14-32)19-21-4-6-22(7-5-21)26-20-34(23-8-10-24(36)11-9-23)27-25(26)18-30-28(31-27)29-12-2-3-17-35/h4-7,18,20,23-24,35-36H,2-3,8-17,19H2,1H3,(H,29,30,31)
InChIKeyMIYIUVBGBPRNLG-UHFFFAOYSA-N
XLogP3.51
TPSA89.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.67
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-hydroxybutylamino)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?
The IUPAC name of 4-[2-(4-hydroxybutylamino)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol (CID 90362781) is 4-[2-(4-hydroxybutylamino)-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-(4-hydroxybutylamino)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?
The canonical SMILES for 4-[2-(4-hydroxybutylamino)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol is CN1CCN(Cc2ccc(-c3cn(C4CCC(O)CC4)c4nc(NCCCCO)ncc34)cc2)CC1.
What is the InChIKey of 4-[2-(4-hydroxybutylamino)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?
The InChIKey is MIYIUVBGBPRNLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N6O2/c1-32-13-15-33(16-14-32)19-21-4-6-22(7-5-21)26-20-34(23-8-10-24(36)11-9-23)27-25(26)18-30-28(31-27)29-12-2-3-17-35/h4-7,18,20,23-24,35-36H,2-3,8-17,19H2,1H3,(H,29,30,31).
What are the key properties of 4-[2-(4-hydroxybutylamino)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?
4-[2-(4-hydroxybutylamino)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol has a molecular weight of 492.67 g/mol, XLogP of 3.51, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-hydroxybutylamino)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol is sourced from PubChem (CID 90362781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).