cis-(1S,2R)-4-[7-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1-hydroxy-2-methylisoindol-4-yl]cyclopentane-1,2-diol

C31H37F3N5O7P — CID 123623844

About cis-(1S,2R)-4-[7-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1-hydroxy-2-methylisoindol-4-yl]cyclopentane-1,2-diol

cis-(1S,2R)-4-[7-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1-hydroxy-2-methylisoindol-4-yl]cyclopentane-1,2-diol (PubChem CID 123623844) has the molecular formula C31H37F3N5O7P and a molecular weight of 679.63 g/mol. Its IUPAC name is cis-(1S,2R)-4-[7-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1-hydroxy-2-methylisoindol-4-yl]cyclopentane-1,2-diol.

Molecular Properties

• Compound Name: cis-(1S,2R)-4-[7-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1-hydroxy-2-methylisoindol-4-yl]cyclopentane-1,2-diol
• PubChem CID: 123623844
• Molecular Formula: C31H37F3N5O7P
• Molecular Weight: 679.63 g/mol
• Exact Mass: 679.24
• IUPAC Name: cis-(1S,2R)-4-[7-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1-hydroxy-2-methylisoindol-4-yl]cyclopentane-1,2-diol
• SMILES: CCOP(=O)(Cc1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccc(C4C[C@@H](O)[C@@H](O)C4)c4cn(C)c(O)c34)n2)c(OC)c1)OCC
• InChI: InChI=1S/C31H37F3N5O7P/c1-5-45-47(43,46-6-2)16-17-7-9-22(26(11-17)44-4)37-30-35-14-21(31(32,33)34)28(38-30)36-23-10-8-19(18-12-24(40)25(41)13-18)20-15-39(3)29(42)27(20)23/h7-11,14-15,18,24-25,40-42H,5-6,12-13,16H2,1-4H3,(H2,35,36,37,38)/t18?,24-,25+
• InChIKey: CZGHWIBFYXXXFU-VVHAJIGGSA-N
• XLogP: 6.55
• TPSA: 160.22 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	679.63
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-4-[7-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1-hydroxy-2-methylisoindol-4-yl]cyclopentane-1,2-diol?

The IUPAC name of cis-(1S,2R)-4-[7-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1-hydroxy-2-methylisoindol-4-yl]cyclopentane-1,2-diol (CID 123623844) is cis-(1S,2R)-4-[7-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1-hydroxy-2-methylisoindol-4-yl]cyclopentane-1,2-diol.

What is the SMILES notation for cis-(1S,2R)-4-[7-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1-hydroxy-2-methylisoindol-4-yl]cyclopentane-1,2-diol?

The canonical SMILES for cis-(1S,2R)-4-[7-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1-hydroxy-2-methylisoindol-4-yl]cyclopentane-1,2-diol is CCOP(=O)(Cc1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccc(C4C[C@@H](O)[C@@H](O)C4)c4cn(C)c(O)c34)n2)c(OC)c1)OCC.

What is the InChIKey of cis-(1S,2R)-4-[7-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1-hydroxy-2-methylisoindol-4-yl]cyclopentane-1,2-diol?

The InChIKey is CZGHWIBFYXXXFU-VVHAJIGGSA-N. The full InChI is InChI=1S/C31H37F3N5O7P/c1-5-45-47(43,46-6-2)16-17-7-9-22(26(11-17)44-4)37-30-35-14-21(31(32,33)34)28(38-30)36-23-10-8-19(18-12-24(40)25(41)13-18)20-15-39(3)29(42)27(20)23/h7-11,14-15,18,24-25,40-42H,5-6,12-13,16H2,1-4H3,(H2,35,36,37,38)/t18?,24-,25+.

What are the key properties of cis-(1S,2R)-4-[7-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1-hydroxy-2-methylisoindol-4-yl]cyclopentane-1,2-diol?

cis-(1S,2R)-4-[7-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1-hydroxy-2-methylisoindol-4-yl]cyclopentane-1,2-diol has a molecular weight of 679.63 g/mol, XLogP of 6.55, 12 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1S,2R)-4-[7-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1-hydroxy-2-methylisoindol-4-yl]cyclopentane-1,2-diol is sourced from PubChem (CID 123623844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).