propane;[2-(trifluoromethyl)phenyl]methyl 2-[[[5-[4-[amino(methyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphanyl]amino]-2-methylpropanoate

C34H43ClF3N6O5P — CID 143327640

About propane;[2-(trifluoromethyl)phenyl]methyl 2-[[[5-[4-[amino(methyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphanyl]amino]-2-methylpropanoate

propane;[2-(trifluoromethyl)phenyl]methyl 2-[[[5-[4-[amino(methyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphanyl]amino]-2-methylpropanoate (PubChem CID 143327640) has the molecular formula C34H43ClF3N6O5P and a molecular weight of 739.18 g/mol. Its IUPAC name is propane;[2-(trifluoromethyl)phenyl]methyl 2-[[[5-[4-[amino(methyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphanyl]amino]-2-methylpropanoate.

Molecular Properties

• Compound Name: propane;[2-(trifluoromethyl)phenyl]methyl 2-[[[5-[4-[amino(methyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphanyl]amino]-2-methylpropanoate
• PubChem CID: 143327640
• Molecular Formula: C34H43ClF3N6O5P
• Molecular Weight: 739.18 g/mol
• Exact Mass: 738.27
• IUPAC Name: propane;[2-(trifluoromethyl)phenyl]methyl 2-[[[5-[4-[amino(methyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphanyl]amino]-2-methylpropanoate
• SMILES: CC1CC(COP(NC(C)(C)C(=O)OCc2ccccc2C(F)(F)F)Oc2ccc(Cl)cc2)OC1n1ccc2c(N(C)N)ncnc21.CCC
• InChI: InChI=1S/C31H35ClF3N6O5P.C3H8/c1-19-15-23(45-28(19)41-14-13-24-26(40(4)36)37-18-38-27(24)41)17-44-47(46-22-11-9-21(32)10-12-22)39-30(2,3)29(42)43-16-20-7-5-6-8-25(20)31(33,34)35;1-3-2/h5-14,18-19,23,28,39H,15-17,36H2,1-4H3;3H2,1-2H3
• InChIKey: RXOMECHSWJYJCM-UHFFFAOYSA-N
• XLogP: 8.19
• TPSA: 125.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	739.18
LogP ≤ 5	8.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propane;[2-(trifluoromethyl)phenyl]methyl 2-[[[5-[4-[amino(methyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphanyl]amino]-2-methylpropanoate?

The IUPAC name of propane;[2-(trifluoromethyl)phenyl]methyl 2-[[[5-[4-[amino(methyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphanyl]amino]-2-methylpropanoate (CID 143327640) is propane;[2-(trifluoromethyl)phenyl]methyl 2-[[[5-[4-[amino(methyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphanyl]amino]-2-methylpropanoate.

What is the SMILES notation for propane;[2-(trifluoromethyl)phenyl]methyl 2-[[[5-[4-[amino(methyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphanyl]amino]-2-methylpropanoate?

The canonical SMILES for propane;[2-(trifluoromethyl)phenyl]methyl 2-[[[5-[4-[amino(methyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphanyl]amino]-2-methylpropanoate is CC1CC(COP(NC(C)(C)C(=O)OCc2ccccc2C(F)(F)F)Oc2ccc(Cl)cc2)OC1n1ccc2c(N(C)N)ncnc21.CCC.

What is the InChIKey of propane;[2-(trifluoromethyl)phenyl]methyl 2-[[[5-[4-[amino(methyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphanyl]amino]-2-methylpropanoate?

The InChIKey is RXOMECHSWJYJCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35ClF3N6O5P.C3H8/c1-19-15-23(45-28(19)41-14-13-24-26(40(4)36)37-18-38-27(24)41)17-44-47(46-22-11-9-21(32)10-12-22)39-30(2,3)29(42)43-16-20-7-5-6-8-25(20)31(33,34)35;1-3-2/h5-14,18-19,23,28,39H,15-17,36H2,1-4H3;3H2,1-2H3.

What are the key properties of propane;[2-(trifluoromethyl)phenyl]methyl 2-[[[5-[4-[amino(methyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphanyl]amino]-2-methylpropanoate?

propane;[2-(trifluoromethyl)phenyl]methyl 2-[[[5-[4-[amino(methyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphanyl]amino]-2-methylpropanoate has a molecular weight of 739.18 g/mol, XLogP of 8.19, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for propane;[2-(trifluoromethyl)phenyl]methyl 2-[[[5-[4-[amino(methyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphanyl]amino]-2-methylpropanoate is sourced from PubChem (CID 143327640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).