methyl 4-[4-[[4-[2-(butylamino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]butanoate

C32H46N6O3 — CID 150857356

About methyl 4-[4-[[4-[2-(butylamino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]butanoate

methyl 4-[4-[[4-[2-(butylamino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]butanoate (PubChem CID 150857356) has the molecular formula C32H46N6O3 and a molecular weight of 562.76 g/mol. Its IUPAC name is methyl 4-[4-[[4-[2-(butylamino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]butanoate.

Molecular Properties

• Compound Name: methyl 4-[4-[[4-[2-(butylamino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]butanoate
• PubChem CID: 150857356
• Molecular Formula: C32H46N6O3
• Molecular Weight: 562.76 g/mol
• Exact Mass: 562.36
• IUPAC Name: methyl 4-[4-[[4-[2-(butylamino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]butanoate
• SMILES: CCCCNc1ncc2c(-c3ccc(CN4CCN(CCCC(=O)OC)CC4)cc3)cn(C3CCC(O)CC3)c2n1
• InChI: InChI=1S/C32H46N6O3/c1-3-4-15-33-32-34-21-28-29(23-38(31(28)35-32)26-11-13-27(39)14-12-26)25-9-7-24(8-10-25)22-37-19-17-36(18-20-37)16-5-6-30(40)41-2/h7-10,21,23,26-27,39H,3-6,11-20,22H2,1-2H3,(H,33,34,35)
• InChIKey: KRHBHTDULCILIA-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 95.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.76
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[[4-[2-(butylamino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]butanoate?

The IUPAC name of methyl 4-[4-[[4-[2-(butylamino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]butanoate (CID 150857356) is methyl 4-[4-[[4-[2-(butylamino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]butanoate.

What is the SMILES notation for methyl 4-[4-[[4-[2-(butylamino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]butanoate?

The canonical SMILES for methyl 4-[4-[[4-[2-(butylamino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]butanoate is CCCCNc1ncc2c(-c3ccc(CN4CCN(CCCC(=O)OC)CC4)cc3)cn(C3CCC(O)CC3)c2n1.

What is the InChIKey of methyl 4-[4-[[4-[2-(butylamino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]butanoate?

The InChIKey is KRHBHTDULCILIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46N6O3/c1-3-4-15-33-32-34-21-28-29(23-38(31(28)35-32)26-11-13-27(39)14-12-26)25-9-7-24(8-10-25)22-37-19-17-36(18-20-37)16-5-6-30(40)41-2/h7-10,21,23,26-27,39H,3-6,11-20,22H2,1-2H3,(H,33,34,35).

What are the key properties of methyl 4-[4-[[4-[2-(butylamino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]butanoate?

methyl 4-[4-[[4-[2-(butylamino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]butanoate has a molecular weight of 562.76 g/mol, XLogP of 4.86, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[4-[[4-[2-(butylamino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]butanoate is sourced from PubChem (CID 150857356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).