N'-(cyclopropylmethyl)-N'-[[3-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl]-N-[2-(3-phenoxyphenyl)ethyl]propane-1,3-diamine

C34H44N6O — CID 167462060

About N'-(cyclopropylmethyl)-N'-[[3-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl]-N-[2-(3-phenoxyphenyl)ethyl]propane-1,3-diamine

N'-(cyclopropylmethyl)-N'-[[3-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl]-N-[2-(3-phenoxyphenyl)ethyl]propane-1,3-diamine (PubChem CID 167462060) has the molecular formula C34H44N6O and a molecular weight of 552.77 g/mol. Its IUPAC name is N'-(cyclopropylmethyl)-N'-[[3-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl]-N-[2-(3-phenoxyphenyl)ethyl]propane-1,3-diamine.

Molecular Properties

• Compound Name: N'-(cyclopropylmethyl)-N'-[[3-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl]-N-[2-(3-phenoxyphenyl)ethyl]propane-1,3-diamine
• PubChem CID: 167462060
• Molecular Formula: C34H44N6O
• Molecular Weight: 552.77 g/mol
• Exact Mass: 552.36
• IUPAC Name: N'-(cyclopropylmethyl)-N'-[[3-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl]-N-[2-(3-phenoxyphenyl)ethyl]propane-1,3-diamine
• SMILES: CNc1ncnc2c1ccn2C1CCC(CN(CCCNCCc2cccc(Oc3ccccc3)c2)CC2CC2)C1
• InChI: InChI=1S/C34H44N6O/c1-35-33-32-16-20-40(34(32)38-25-37-33)29-14-13-28(21-29)24-39(23-27-11-12-27)19-6-17-36-18-15-26-7-5-10-31(22-26)41-30-8-3-2-4-9-30/h2-5,7-10,16,20,22,25,27-29,36H,6,11-15,17-19,21,23-24H2,1H3,(H,35,37,38)
• InChIKey: SGHCBGFJODJIPL-UHFFFAOYSA-N
• XLogP: 6.54
• TPSA: 67.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.77
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-(cyclopropylmethyl)-N'-[[3-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl]-N-[2-(3-phenoxyphenyl)ethyl]propane-1,3-diamine?

The IUPAC name of N'-(cyclopropylmethyl)-N'-[[3-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl]-N-[2-(3-phenoxyphenyl)ethyl]propane-1,3-diamine (CID 167462060) is N'-(cyclopropylmethyl)-N'-[[3-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl]-N-[2-(3-phenoxyphenyl)ethyl]propane-1,3-diamine.

What is the SMILES notation for N'-(cyclopropylmethyl)-N'-[[3-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl]-N-[2-(3-phenoxyphenyl)ethyl]propane-1,3-diamine?

The canonical SMILES for N'-(cyclopropylmethyl)-N'-[[3-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl]-N-[2-(3-phenoxyphenyl)ethyl]propane-1,3-diamine is CNc1ncnc2c1ccn2C1CCC(CN(CCCNCCc2cccc(Oc3ccccc3)c2)CC2CC2)C1.

What is the InChIKey of N'-(cyclopropylmethyl)-N'-[[3-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl]-N-[2-(3-phenoxyphenyl)ethyl]propane-1,3-diamine?

The InChIKey is SGHCBGFJODJIPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44N6O/c1-35-33-32-16-20-40(34(32)38-25-37-33)29-14-13-28(21-29)24-39(23-27-11-12-27)19-6-17-36-18-15-26-7-5-10-31(22-26)41-30-8-3-2-4-9-30/h2-5,7-10,16,20,22,25,27-29,36H,6,11-15,17-19,21,23-24H2,1H3,(H,35,37,38).

What are the key properties of N'-(cyclopropylmethyl)-N'-[[3-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl]-N-[2-(3-phenoxyphenyl)ethyl]propane-1,3-diamine?

N'-(cyclopropylmethyl)-N'-[[3-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl]-N-[2-(3-phenoxyphenyl)ethyl]propane-1,3-diamine has a molecular weight of 552.77 g/mol, XLogP of 6.54, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(cyclopropylmethyl)-N'-[[3-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl]-N-[2-(3-phenoxyphenyl)ethyl]propane-1,3-diamine is sourced from PubChem (CID 167462060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).