3-[[(1S,2R,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(pyrimidin-4-ylamino)cyclopentyl]-di(propan-2-yl)phosphorylamino]propanenitrile

C40H50N5O4P — CID 155663665

About 3-[[(1S,2R,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(pyrimidin-4-ylamino)cyclopentyl]-di(propan-2-yl)phosphorylamino]propanenitrile

3-[[(1S,2R,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(pyrimidin-4-ylamino)cyclopentyl]-di(propan-2-yl)phosphorylamino]propanenitrile (PubChem CID 155663665) has the molecular formula C40H50N5O4P and a molecular weight of 695.85 g/mol. Its IUPAC name is 3-[[(1S,2R,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(pyrimidin-4-ylamino)cyclopentyl]-di(propan-2-yl)phosphorylamino]propanenitrile.

Molecular Properties

• Compound Name: 3-[[(1S,2R,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(pyrimidin-4-ylamino)cyclopentyl]-di(propan-2-yl)phosphorylamino]propanenitrile
• PubChem CID: 155663665
• Molecular Formula: C40H50N5O4P
• Molecular Weight: 695.85 g/mol
• Exact Mass: 695.36
• IUPAC Name: 3-[[(1S,2R,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(pyrimidin-4-ylamino)cyclopentyl]-di(propan-2-yl)phosphorylamino]propanenitrile
• SMILES: COc1ccc(C(OC[C@@H]2C[C@@H](Nc3ccncn3)C[C@@H]2N(CCC#N)P(=O)(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C40H50N5O4P/c1-29(2)50(46,30(3)4)45(24-10-22-41)38-26-35(44-39-21-23-42-28-43-39)25-31(38)27-49-40(32-11-8-7-9-12-32,33-13-17-36(47-5)18-14-33)34-15-19-37(48-6)20-16-34/h7-9,11-21,23,28-31,35,38H,10,24-27H2,1-6H3,(H,42,43,44)/t31-,35+,38-/m0/s1
• InChIKey: HRQVGVULFUAXQO-KYPJSTPHSA-N
• XLogP: 8.37
• TPSA: 109.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.85
LogP ≤ 5	8.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[(1S,2R,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(pyrimidin-4-ylamino)cyclopentyl]-di(propan-2-yl)phosphorylamino]propanenitrile?

The IUPAC name of 3-[[(1S,2R,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(pyrimidin-4-ylamino)cyclopentyl]-di(propan-2-yl)phosphorylamino]propanenitrile (CID 155663665) is 3-[[(1S,2R,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(pyrimidin-4-ylamino)cyclopentyl]-di(propan-2-yl)phosphorylamino]propanenitrile.

What is the SMILES notation for 3-[[(1S,2R,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(pyrimidin-4-ylamino)cyclopentyl]-di(propan-2-yl)phosphorylamino]propanenitrile?

The canonical SMILES for 3-[[(1S,2R,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(pyrimidin-4-ylamino)cyclopentyl]-di(propan-2-yl)phosphorylamino]propanenitrile is COc1ccc(C(OC[C@@H]2C[C@@H](Nc3ccncn3)C[C@@H]2N(CCC#N)P(=O)(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of 3-[[(1S,2R,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(pyrimidin-4-ylamino)cyclopentyl]-di(propan-2-yl)phosphorylamino]propanenitrile?

The InChIKey is HRQVGVULFUAXQO-KYPJSTPHSA-N. The full InChI is InChI=1S/C40H50N5O4P/c1-29(2)50(46,30(3)4)45(24-10-22-41)38-26-35(44-39-21-23-42-28-43-39)25-31(38)27-49-40(32-11-8-7-9-12-32,33-13-17-36(47-5)18-14-33)34-15-19-37(48-6)20-16-34/h7-9,11-21,23,28-31,35,38H,10,24-27H2,1-6H3,(H,42,43,44)/t31-,35+,38-/m0/s1.

What are the key properties of 3-[[(1S,2R,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(pyrimidin-4-ylamino)cyclopentyl]-di(propan-2-yl)phosphorylamino]propanenitrile?

3-[[(1S,2R,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(pyrimidin-4-ylamino)cyclopentyl]-di(propan-2-yl)phosphorylamino]propanenitrile has a molecular weight of 695.85 g/mol, XLogP of 8.37, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(1S,2R,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(pyrimidin-4-ylamino)cyclopentyl]-di(propan-2-yl)phosphorylamino]propanenitrile is sourced from PubChem (CID 155663665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).