propan-2-yl 2-[[(4-chlorophenoxy)-[[5-[4-[cyclopropyl-(methylsulfanylamino)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-4-methyloxolan-2-yl]methoxy]phosphanyl]amino]-2-methylpropanoate

C29H40ClN6O5PS — CID 143327336

About propan-2-yl 2-[[(4-chlorophenoxy)-[[5-[4-[cyclopropyl-(methylsulfanylamino)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-4-methyloxolan-2-yl]methoxy]phosphanyl]amino]-2-methylpropanoate

propan-2-yl 2-[[(4-chlorophenoxy)-[[5-[4-[cyclopropyl-(methylsulfanylamino)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-4-methyloxolan-2-yl]methoxy]phosphanyl]amino]-2-methylpropanoate (PubChem CID 143327336) has the molecular formula C29H40ClN6O5PS and a molecular weight of 651.17 g/mol. Its IUPAC name is propan-2-yl 2-[[(4-chlorophenoxy)-[[5-[4-[cyclopropyl-(methylsulfanylamino)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-4-methyloxolan-2-yl]methoxy]phosphanyl]amino]-2-methylpropanoate.

Molecular Properties

• Compound Name: propan-2-yl 2-[[(4-chlorophenoxy)-[[5-[4-[cyclopropyl-(methylsulfanylamino)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-4-methyloxolan-2-yl]methoxy]phosphanyl]amino]-2-methylpropanoate
• PubChem CID: 143327336
• Molecular Formula: C29H40ClN6O5PS
• Molecular Weight: 651.17 g/mol
• Exact Mass: 650.22
• IUPAC Name: propan-2-yl 2-[[(4-chlorophenoxy)-[[5-[4-[cyclopropyl-(methylsulfanylamino)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-4-methyloxolan-2-yl]methoxy]phosphanyl]amino]-2-methylpropanoate
• SMILES: CSNN(c1ncnc2c1ccn2C1OC(COP(NC(C)(C)C(=O)OC(C)C)Oc2ccc(Cl)cc2)CC1C)C1CC1
• InChI: InChI=1S/C29H40ClN6O5PS/c1-18(2)39-28(37)29(4,5)33-42(41-22-11-7-20(30)8-12-22)38-16-23-15-19(3)27(40-23)35-14-13-24-25(35)31-17-32-26(24)36(34-43-6)21-9-10-21/h7-8,11-14,17-19,21,23,27,33-34H,9-10,15-16H2,1-6H3
• InChIKey: OODZFXZYPPMDBK-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 112.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	651.17
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[(4-chlorophenoxy)-[[5-[4-[cyclopropyl-(methylsulfanylamino)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-4-methyloxolan-2-yl]methoxy]phosphanyl]amino]-2-methylpropanoate?

The IUPAC name of propan-2-yl 2-[[(4-chlorophenoxy)-[[5-[4-[cyclopropyl-(methylsulfanylamino)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-4-methyloxolan-2-yl]methoxy]phosphanyl]amino]-2-methylpropanoate (CID 143327336) is propan-2-yl 2-[[(4-chlorophenoxy)-[[5-[4-[cyclopropyl-(methylsulfanylamino)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-4-methyloxolan-2-yl]methoxy]phosphanyl]amino]-2-methylpropanoate.

What is the SMILES notation for propan-2-yl 2-[[(4-chlorophenoxy)-[[5-[4-[cyclopropyl-(methylsulfanylamino)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-4-methyloxolan-2-yl]methoxy]phosphanyl]amino]-2-methylpropanoate?

The canonical SMILES for propan-2-yl 2-[[(4-chlorophenoxy)-[[5-[4-[cyclopropyl-(methylsulfanylamino)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-4-methyloxolan-2-yl]methoxy]phosphanyl]amino]-2-methylpropanoate is CSNN(c1ncnc2c1ccn2C1OC(COP(NC(C)(C)C(=O)OC(C)C)Oc2ccc(Cl)cc2)CC1C)C1CC1.

What is the InChIKey of propan-2-yl 2-[[(4-chlorophenoxy)-[[5-[4-[cyclopropyl-(methylsulfanylamino)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-4-methyloxolan-2-yl]methoxy]phosphanyl]amino]-2-methylpropanoate?

The InChIKey is OODZFXZYPPMDBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40ClN6O5PS/c1-18(2)39-28(37)29(4,5)33-42(41-22-11-7-20(30)8-12-22)38-16-23-15-19(3)27(40-23)35-14-13-24-25(35)31-17-32-26(24)36(34-43-6)21-9-10-21/h7-8,11-14,17-19,21,23,27,33-34H,9-10,15-16H2,1-6H3.

What are the key properties of propan-2-yl 2-[[(4-chlorophenoxy)-[[5-[4-[cyclopropyl-(methylsulfanylamino)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-4-methyloxolan-2-yl]methoxy]phosphanyl]amino]-2-methylpropanoate?

propan-2-yl 2-[[(4-chlorophenoxy)-[[5-[4-[cyclopropyl-(methylsulfanylamino)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-4-methyloxolan-2-yl]methoxy]phosphanyl]amino]-2-methylpropanoate has a molecular weight of 651.17 g/mol, XLogP of 6.40, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[[(4-chlorophenoxy)-[[5-[4-[cyclopropyl-(methylsulfanylamino)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-4-methyloxolan-2-yl]methoxy]phosphanyl]amino]-2-methylpropanoate is sourced from PubChem (CID 143327336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).