cyclopentyl 2-[[[5-[2-amino-4-[cyclopropyl(methanesulfinamido)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphanyl]amino]propanoate

C30H41ClN7O6PS — CID 143327647

About cyclopentyl 2-[[[5-[2-amino-4-[cyclopropyl(methanesulfinamido)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphanyl]amino]propanoate

cyclopentyl 2-[[[5-[2-amino-4-[cyclopropyl(methanesulfinamido)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphanyl]amino]propanoate (PubChem CID 143327647) has the molecular formula C30H41ClN7O6PS and a molecular weight of 694.20 g/mol. Its IUPAC name is cyclopentyl 2-[[[5-[2-amino-4-[cyclopropyl(methanesulfinamido)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphanyl]amino]propanoate.

Molecular Properties

• Compound Name: cyclopentyl 2-[[[5-[2-amino-4-[cyclopropyl(methanesulfinamido)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphanyl]amino]propanoate
• PubChem CID: 143327647
• Molecular Formula: C30H41ClN7O6PS
• Molecular Weight: 694.20 g/mol
• Exact Mass: 693.23
• IUPAC Name: cyclopentyl 2-[[[5-[2-amino-4-[cyclopropyl(methanesulfinamido)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphanyl]amino]propanoate
• SMILES: CC(NP(OCC1CC(C)C(n2ccc3c(N(NS(C)=O)C4CC4)nc(N)nc32)O1)Oc1ccc(Cl)cc1)C(=O)OC1CCCC1
• InChI: InChI=1S/C30H41ClN7O6PS/c1-18-16-24(17-41-45(44-23-12-8-20(31)9-13-23)35-19(2)29(39)43-22-6-4-5-7-22)42-28(18)37-15-14-25-26(37)33-30(32)34-27(25)38(21-10-11-21)36-46(3)40/h8-9,12-15,18-19,21-22,24,28,35-36H,4-7,10-11,16-17H2,1-3H3,(H2,32,33,34)
• InChIKey: HGAQFDAXHCCOPD-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 155.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	694.20
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	3
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'}

Frequently Asked Questions

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

The IUPAC name of cyclopentyl 2-[[[5-[2-amino-4-[cyclopropyl(methanesulfinamido)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphanyl]amino]propanoate (CID 143327647) is cyclopentyl 2-[[[5-[2-amino-4-[cyclopropyl(methanesulfinamido)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphanyl]amino]propanoate.

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

The canonical SMILES for cyclopentyl 2-[[[5-[2-amino-4-[cyclopropyl(methanesulfinamido)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphanyl]amino]propanoate is CC(NP(OCC1CC(C)C(n2ccc3c(N(NS(C)=O)C4CC4)nc(N)nc32)O1)Oc1ccc(Cl)cc1)C(=O)OC1CCCC1.

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

The InChIKey is HGAQFDAXHCCOPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41ClN7O6PS/c1-18-16-24(17-41-45(44-23-12-8-20(31)9-13-23)35-19(2)29(39)43-22-6-4-5-7-22)42-28(18)37-15-14-25-26(37)33-30(32)34-27(25)38(21-10-11-21)36-46(3)40/h8-9,12-15,18-19,21-22,24,28,35-36H,4-7,10-11,16-17H2,1-3H3,(H2,32,33,34).

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

cyclopentyl 2-[[[5-[2-amino-4-[cyclopropyl(methanesulfinamido)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphanyl]amino]propanoate has a molecular weight of 694.20 g/mol, XLogP of 5.14, 14 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopentyl 2-[[[5-[2-amino-4-[cyclopropyl(methanesulfinamido)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphanyl]amino]propanoate is sourced from PubChem (CID 143327647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).