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

C28H32ClN6O5P — CID 143327136

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

cyclopentyl 1-[[[5-(4-amino-5-cyanopyrrolo[2,3-d]pyrimidin-7-yl)-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphanyl]amino]cyclopropane-1-carboxylate (PubChem CID 143327136) has the molecular formula C28H32ClN6O5P and a molecular weight of 599.03 g/mol. Its IUPAC name is cyclopentyl 1-[[[5-(4-amino-5-cyanopyrrolo[2,3-d]pyrimidin-7-yl)-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphanyl]amino]cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: cyclopentyl 1-[[[5-(4-amino-5-cyanopyrrolo[2,3-d]pyrimidin-7-yl)-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphanyl]amino]cyclopropane-1-carboxylate
• PubChem CID: 143327136
• Molecular Formula: C28H32ClN6O5P
• Molecular Weight: 599.03 g/mol
• Exact Mass: 598.19
• IUPAC Name: cyclopentyl 1-[[[5-(4-amino-5-cyanopyrrolo[2,3-d]pyrimidin-7-yl)-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphanyl]amino]cyclopropane-1-carboxylate
• SMILES: CC1CC(COP(NC2(C(=O)OC3CCCC3)CC2)Oc2ccc(Cl)cc2)OC1n1cc(C#N)c2c(N)ncnc21
• InChI: InChI=1S/C28H32ClN6O5P/c1-17-12-22(38-26(17)35-14-18(13-30)23-24(31)32-16-33-25(23)35)15-37-41(40-21-8-6-19(29)7-9-21)34-28(10-11-28)27(36)39-20-4-2-3-5-20/h6-9,14,16-17,20,22,26,34H,2-5,10-12,15H2,1H3,(H2,31,32,33)
• InChIKey: AQXAWDKOHXAFPQ-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 146.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	599.03
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of cyclopentyl 1-[[[5-(4-amino-5-cyanopyrrolo[2,3-d]pyrimidin-7-yl)-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphanyl]amino]cyclopropane-1-carboxylate (CID 143327136) is cyclopentyl 1-[[[5-(4-amino-5-cyanopyrrolo[2,3-d]pyrimidin-7-yl)-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphanyl]amino]cyclopropane-1-carboxylate.

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

The canonical SMILES for cyclopentyl 1-[[[5-(4-amino-5-cyanopyrrolo[2,3-d]pyrimidin-7-yl)-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphanyl]amino]cyclopropane-1-carboxylate is CC1CC(COP(NC2(C(=O)OC3CCCC3)CC2)Oc2ccc(Cl)cc2)OC1n1cc(C#N)c2c(N)ncnc21.

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

The InChIKey is AQXAWDKOHXAFPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN6O5P/c1-17-12-22(38-26(17)35-14-18(13-30)23-24(31)32-16-33-25(23)35)15-37-41(40-21-8-6-19(29)7-9-21)34-28(10-11-28)27(36)39-20-4-2-3-5-20/h6-9,14,16-17,20,22,26,34H,2-5,10-12,15H2,1H3,(H2,31,32,33).

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

cyclopentyl 1-[[[5-(4-amino-5-cyanopyrrolo[2,3-d]pyrimidin-7-yl)-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphanyl]amino]cyclopropane-1-carboxylate has a molecular weight of 599.03 g/mol, XLogP of 5.39, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopentyl 1-[[[5-(4-amino-5-cyanopyrrolo[2,3-d]pyrimidin-7-yl)-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphanyl]amino]cyclopropane-1-carboxylate is sourced from PubChem (CID 143327136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).