cyclopentyl 1-[[(4-chlorophenoxy)-[[5-[4-[ethyl(methanesulfinamido)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-4-methyloxolan-2-yl]methoxy]phosphanyl]amino]cyclopropane-1-carboxylate

C30H40ClN6O6PS — CID 143327247

About cyclopentyl 1-[[(4-chlorophenoxy)-[[5-[4-[ethyl(methanesulfinamido)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-4-methyloxolan-2-yl]methoxy]phosphanyl]amino]cyclopropane-1-carboxylate

cyclopentyl 1-[[(4-chlorophenoxy)-[[5-[4-[ethyl(methanesulfinamido)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-4-methyloxolan-2-yl]methoxy]phosphanyl]amino]cyclopropane-1-carboxylate (PubChem CID 143327247) has the molecular formula C30H40ClN6O6PS and a molecular weight of 679.18 g/mol. Its IUPAC name is cyclopentyl 1-[[(4-chlorophenoxy)-[[5-[4-[ethyl(methanesulfinamido)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-4-methyloxolan-2-yl]methoxy]phosphanyl]amino]cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: cyclopentyl 1-[[(4-chlorophenoxy)-[[5-[4-[ethyl(methanesulfinamido)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-4-methyloxolan-2-yl]methoxy]phosphanyl]amino]cyclopropane-1-carboxylate
• PubChem CID: 143327247
• Molecular Formula: C30H40ClN6O6PS
• Molecular Weight: 679.18 g/mol
• Exact Mass: 678.22
• IUPAC Name: cyclopentyl 1-[[(4-chlorophenoxy)-[[5-[4-[ethyl(methanesulfinamido)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-4-methyloxolan-2-yl]methoxy]phosphanyl]amino]cyclopropane-1-carboxylate
• SMILES: CCN(NS(C)=O)c1ncnc2c1ccn2C1OC(COP(NC2(C(=O)OC3CCCC3)CC2)Oc2ccc(Cl)cc2)CC1C
• InChI: InChI=1S/C30H40ClN6O6PS/c1-4-37(35-45(3)39)27-25-13-16-36(26(25)32-19-33-27)28-20(2)17-24(41-28)18-40-44(43-23-11-9-21(31)10-12-23)34-30(14-15-30)29(38)42-22-7-5-6-8-22/h9-13,16,19-20,22,24,28,34-35H,4-8,14-15,17-18H2,1-3H3
• InChIKey: NULMADNXBVKTMB-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 129.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	679.18
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cyclopentyl 1-[[(4-chlorophenoxy)-[[5-[4-[ethyl(methanesulfinamido)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-4-methyloxolan-2-yl]methoxy]phosphanyl]amino]cyclopropane-1-carboxylate?

The IUPAC name of cyclopentyl 1-[[(4-chlorophenoxy)-[[5-[4-[ethyl(methanesulfinamido)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-4-methyloxolan-2-yl]methoxy]phosphanyl]amino]cyclopropane-1-carboxylate (CID 143327247) is cyclopentyl 1-[[(4-chlorophenoxy)-[[5-[4-[ethyl(methanesulfinamido)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-4-methyloxolan-2-yl]methoxy]phosphanyl]amino]cyclopropane-1-carboxylate.

What is the SMILES notation for cyclopentyl 1-[[(4-chlorophenoxy)-[[5-[4-[ethyl(methanesulfinamido)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-4-methyloxolan-2-yl]methoxy]phosphanyl]amino]cyclopropane-1-carboxylate?

The canonical SMILES for cyclopentyl 1-[[(4-chlorophenoxy)-[[5-[4-[ethyl(methanesulfinamido)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-4-methyloxolan-2-yl]methoxy]phosphanyl]amino]cyclopropane-1-carboxylate is CCN(NS(C)=O)c1ncnc2c1ccn2C1OC(COP(NC2(C(=O)OC3CCCC3)CC2)Oc2ccc(Cl)cc2)CC1C.

What is the InChIKey of cyclopentyl 1-[[(4-chlorophenoxy)-[[5-[4-[ethyl(methanesulfinamido)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-4-methyloxolan-2-yl]methoxy]phosphanyl]amino]cyclopropane-1-carboxylate?

The InChIKey is NULMADNXBVKTMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40ClN6O6PS/c1-4-37(35-45(3)39)27-25-13-16-36(26(25)32-19-33-27)28-20(2)17-24(41-28)18-40-44(43-23-11-9-21(31)10-12-23)34-30(14-15-30)29(38)42-22-7-5-6-8-22/h9-13,16,19-20,22,24,28,34-35H,4-8,14-15,17-18H2,1-3H3.

What are the key properties of cyclopentyl 1-[[(4-chlorophenoxy)-[[5-[4-[ethyl(methanesulfinamido)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-4-methyloxolan-2-yl]methoxy]phosphanyl]amino]cyclopropane-1-carboxylate?

cyclopentyl 1-[[(4-chlorophenoxy)-[[5-[4-[ethyl(methanesulfinamido)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-4-methyloxolan-2-yl]methoxy]phosphanyl]amino]cyclopropane-1-carboxylate has a molecular weight of 679.18 g/mol, XLogP of 5.56, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopentyl 1-[[(4-chlorophenoxy)-[[5-[4-[ethyl(methanesulfinamido)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-4-methyloxolan-2-yl]methoxy]phosphanyl]amino]cyclopropane-1-carboxylate is sourced from PubChem (CID 143327247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).