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

C26H35ClN5O5P — CID 143327464

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

propan-2-yl 2-[[(4-chlorophenoxy)-[[5-[4-(dimethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4-methyloxolan-2-yl]methoxy]phosphanyl]amino]propanoate (PubChem CID 143327464) has the molecular formula C26H35ClN5O5P and a molecular weight of 564.02 g/mol. Its IUPAC name is propan-2-yl 2-[[(4-chlorophenoxy)-[[5-[4-(dimethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4-methyloxolan-2-yl]methoxy]phosphanyl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl 2-[[(4-chlorophenoxy)-[[5-[4-(dimethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4-methyloxolan-2-yl]methoxy]phosphanyl]amino]propanoate
• PubChem CID: 143327464
• Molecular Formula: C26H35ClN5O5P
• Molecular Weight: 564.02 g/mol
• Exact Mass: 563.21
• IUPAC Name: propan-2-yl 2-[[(4-chlorophenoxy)-[[5-[4-(dimethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4-methyloxolan-2-yl]methoxy]phosphanyl]amino]propanoate
• SMILES: CC(C)OC(=O)C(C)NP(OCC1CC(C)C(n2ccc3c(N(C)C)ncnc32)O1)Oc1ccc(Cl)cc1
• InChI: InChI=1S/C26H35ClN5O5P/c1-16(2)35-26(33)18(4)30-38(37-20-9-7-19(27)8-10-20)34-14-21-13-17(3)25(36-21)32-12-11-22-23(31(5)6)28-15-29-24(22)32/h7-12,15-18,21,25,30H,13-14H2,1-6H3
• InChIKey: HNXXTBCUQMHNPG-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 99.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.02
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of propan-2-yl 2-[[(4-chlorophenoxy)-[[5-[4-(dimethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4-methyloxolan-2-yl]methoxy]phosphanyl]amino]propanoate (CID 143327464) is propan-2-yl 2-[[(4-chlorophenoxy)-[[5-[4-(dimethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4-methyloxolan-2-yl]methoxy]phosphanyl]amino]propanoate.

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

The canonical SMILES for propan-2-yl 2-[[(4-chlorophenoxy)-[[5-[4-(dimethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4-methyloxolan-2-yl]methoxy]phosphanyl]amino]propanoate is CC(C)OC(=O)C(C)NP(OCC1CC(C)C(n2ccc3c(N(C)C)ncnc32)O1)Oc1ccc(Cl)cc1.

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

The InChIKey is HNXXTBCUQMHNPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35ClN5O5P/c1-16(2)35-26(33)18(4)30-38(37-20-9-7-19(27)8-10-20)34-14-21-13-17(3)25(36-21)32-12-11-22-23(31(5)6)28-15-29-24(22)32/h7-12,15-18,21,25,30H,13-14H2,1-6H3.

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

propan-2-yl 2-[[(4-chlorophenoxy)-[[5-[4-(dimethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4-methyloxolan-2-yl]methoxy]phosphanyl]amino]propanoate has a molecular weight of 564.02 g/mol, XLogP of 5.33, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[[(4-chlorophenoxy)-[[5-[4-(dimethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4-methyloxolan-2-yl]methoxy]phosphanyl]amino]propanoate is sourced from PubChem (CID 143327464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).