2-chloro-N-cyclopentyl-7-[5-(diethoxyphosphanylmethoxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine;ethane;propane-2,2-diol

C26H46ClN4O6P — CID 142446158

About 2-chloro-N-cyclopentyl-7-[5-(diethoxyphosphanylmethoxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine;ethane;propane-2,2-diol

2-chloro-N-cyclopentyl-7-[5-(diethoxyphosphanylmethoxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine;ethane;propane-2,2-diol (PubChem CID 142446158) has the molecular formula C26H46ClN4O6P and a molecular weight of 577.10 g/mol. Its IUPAC name is 2-chloro-N-cyclopentyl-7-[5-(diethoxyphosphanylmethoxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine;ethane;propane-2,2-diol.

Molecular Properties

• Compound Name: 2-chloro-N-cyclopentyl-7-[5-(diethoxyphosphanylmethoxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine;ethane;propane-2,2-diol
• PubChem CID: 142446158
• Molecular Formula: C26H46ClN4O6P
• Molecular Weight: 577.10 g/mol
• Exact Mass: 576.28
• IUPAC Name: 2-chloro-N-cyclopentyl-7-[5-(diethoxyphosphanylmethoxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine;ethane;propane-2,2-diol
• SMILES: CC.CC(C)(O)O.CCOP(COCC1CCC(n2ccc3c(NC4CCCC4)nc(Cl)nc32)O1)OCC
• InChI: InChI=1S/C21H32ClN4O4P.C3H8O2.C2H6/c1-3-28-31(29-4-2)14-27-13-16-9-10-18(30-16)26-12-11-17-19(23-15-7-5-6-8-15)24-21(22)25-20(17)26;1-3(2,4)5;1-2/h11-12,15-16,18H,3-10,13-14H2,1-2H3,(H,23,24,25);4-5H,1-2H3;1-2H3
• InChIKey: JLANMDIORJCXTR-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 120.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.10
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-cyclopentyl-7-[5-(diethoxyphosphanylmethoxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine;ethane;propane-2,2-diol?

The IUPAC name of 2-chloro-N-cyclopentyl-7-[5-(diethoxyphosphanylmethoxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine;ethane;propane-2,2-diol (CID 142446158) is 2-chloro-N-cyclopentyl-7-[5-(diethoxyphosphanylmethoxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine;ethane;propane-2,2-diol.

What is the SMILES notation for 2-chloro-N-cyclopentyl-7-[5-(diethoxyphosphanylmethoxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine;ethane;propane-2,2-diol?

The canonical SMILES for 2-chloro-N-cyclopentyl-7-[5-(diethoxyphosphanylmethoxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine;ethane;propane-2,2-diol is CC.CC(C)(O)O.CCOP(COCC1CCC(n2ccc3c(NC4CCCC4)nc(Cl)nc32)O1)OCC.

What is the InChIKey of 2-chloro-N-cyclopentyl-7-[5-(diethoxyphosphanylmethoxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine;ethane;propane-2,2-diol?

The InChIKey is JLANMDIORJCXTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32ClN4O4P.C3H8O2.C2H6/c1-3-28-31(29-4-2)14-27-13-16-9-10-18(30-16)26-12-11-17-19(23-15-7-5-6-8-15)24-21(22)25-20(17)26;1-3(2,4)5;1-2/h11-12,15-16,18H,3-10,13-14H2,1-2H3,(H,23,24,25);4-5H,1-2H3;1-2H3.

What are the key properties of 2-chloro-N-cyclopentyl-7-[5-(diethoxyphosphanylmethoxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine;ethane;propane-2,2-diol?

2-chloro-N-cyclopentyl-7-[5-(diethoxyphosphanylmethoxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine;ethane;propane-2,2-diol has a molecular weight of 577.10 g/mol, XLogP of 6.21, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-cyclopentyl-7-[5-(diethoxyphosphanylmethoxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine;ethane;propane-2,2-diol is sourced from PubChem (CID 142446158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).