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

C84H118N16O3 — CID 157051400

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

4-[2-(butylamino)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;bis(4-[2-(butylamino)-5-[4-(piperidin-1-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol) (PubChem CID 157051400) has the molecular formula C84H118N16O3 and a molecular weight of 1399.98 g/mol. Its IUPAC name is 4-[2-(butylamino)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;bis(4-[2-(butylamino)-5-[4-(piperidin-1-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol).

Molecular Properties

• Compound Name: 4-[2-(butylamino)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;bis(4-[2-(butylamino)-5-[4-(piperidin-1-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol)
• PubChem CID: 157051400
• Molecular Formula: C84H118N16O3
• Molecular Weight: 1399.98 g/mol
• Exact Mass: 1398.96
• IUPAC Name: 4-[2-(butylamino)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;bis(4-[2-(butylamino)-5-[4-(piperidin-1-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol)
• SMILES: CCCCNc1ncc2c(-c3ccc(CN4CCCCC4)cc3)cn(C3CCC(O)CC3)c2n1.CCCCNc1ncc2c(-c3ccc(CN4CCCCC4)cc3)cn(C3CCC(O)CC3)c2n1.CCCCNc1ncc2c(-c3ccc(CN4CCN(C)CC4)cc3)cn(C3CCC(O)CC3)c2n1
• InChI: InChI=1S/C28H40N6O.2C28H39N5O/c1-3-4-13-29-28-30-18-25-26(20-34(27(25)31-28)23-9-11-24(35)12-10-23)22-7-5-21(6-8-22)19-33-16-14-32(2)15-17-33;2*1-2-3-15-29-28-30-18-25-26(20-33(27(25)31-28)23-11-13-24(34)14-12-23)22-9-7-21(8-10-22)19-32-16-5-4-6-17-32/h5-8,18,20,23-24,35H,3-4,9-17,19H2,1-2H3,(H,29,30,31);2*7-10,18,20,23-24,34H,2-6,11-17,19H2,1H3,(H,29,30,31)
• InChIKey: AAGCOHHUJIVECQ-UHFFFAOYSA-N
• XLogP: 16.08
• TPSA: 201.87 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 24
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1399.98
LogP ≤ 5	16.08
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-(butylamino)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;bis(4-[2-(butylamino)-5-[4-(piperidin-1-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol)?

The IUPAC name of 4-[2-(butylamino)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;bis(4-[2-(butylamino)-5-[4-(piperidin-1-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol) (CID 157051400) is 4-[2-(butylamino)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;bis(4-[2-(butylamino)-5-[4-(piperidin-1-ylmethyl)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)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;bis(4-[2-(butylamino)-5-[4-(piperidin-1-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol)?

The canonical SMILES for 4-[2-(butylamino)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;bis(4-[2-(butylamino)-5-[4-(piperidin-1-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol) is CCCCNc1ncc2c(-c3ccc(CN4CCCCC4)cc3)cn(C3CCC(O)CC3)c2n1.CCCCNc1ncc2c(-c3ccc(CN4CCCCC4)cc3)cn(C3CCC(O)CC3)c2n1.CCCCNc1ncc2c(-c3ccc(CN4CCN(C)CC4)cc3)cn(C3CCC(O)CC3)c2n1.

What is the InChIKey of 4-[2-(butylamino)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;bis(4-[2-(butylamino)-5-[4-(piperidin-1-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol)?

The InChIKey is AAGCOHHUJIVECQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N6O.2C28H39N5O/c1-3-4-13-29-28-30-18-25-26(20-34(27(25)31-28)23-9-11-24(35)12-10-23)22-7-5-21(6-8-22)19-33-16-14-32(2)15-17-33;2*1-2-3-15-29-28-30-18-25-26(20-33(27(25)31-28)23-11-13-24(34)14-12-23)22-9-7-21(8-10-22)19-32-16-5-4-6-17-32/h5-8,18,20,23-24,35H,3-4,9-17,19H2,1-2H3,(H,29,30,31);2*7-10,18,20,23-24,34H,2-6,11-17,19H2,1H3,(H,29,30,31).

What are the key properties of 4-[2-(butylamino)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;bis(4-[2-(butylamino)-5-[4-(piperidin-1-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol)?

4-[2-(butylamino)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;bis(4-[2-(butylamino)-5-[4-(piperidin-1-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol) has a molecular weight of 1399.98 g/mol, XLogP of 16.08, 24 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(butylamino)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;bis(4-[2-(butylamino)-5-[4-(piperidin-1-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol) is sourced from PubChem (CID 157051400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).