(2S,3S,4R,5R)-5-[6-amino-2-[2-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]ethyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide

C24H30ClFN8O4 — CID 132966141

About (2S,3S,4R,5R)-5-[6-amino-2-[2-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]ethyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide

(2S,3S,4R,5R)-5-[6-amino-2-[2-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]ethyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide (PubChem CID 132966141) has the molecular formula C24H30ClFN8O4 and a molecular weight of 549.01 g/mol. Its IUPAC name is (2S,3S,4R,5R)-5-[6-amino-2-[2-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]ethyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide.

Molecular Properties

• Compound Name: (2S,3S,4R,5R)-5-[6-amino-2-[2-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]ethyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
• PubChem CID: 132966141
• Molecular Formula: C24H30ClFN8O4
• Molecular Weight: 549.01 g/mol
• Exact Mass: 548.21
• IUPAC Name: (2S,3S,4R,5R)-5-[6-amino-2-[2-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]ethyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
• SMILES: CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(CCN4CCN(c5ccc(Cl)cc5F)CC4)nc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C24H30ClFN8O4/c1-2-28-23(37)20-18(35)19(36)24(38-20)34-12-29-17-21(27)30-16(31-22(17)34)5-6-32-7-9-33(10-8-32)15-4-3-13(25)11-14(15)26/h3-4,11-12,18-20,24,35-36H,2,5-10H2,1H3,(H,28,37)(H2,27,30,31)/t18-,19+,20-,24+/m0/s1
• InChIKey: CNIQJVMQMSZPME-CMCWBKRRSA-N
• XLogP: 0.32
• TPSA: 154.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.01
LogP ≤ 5	0.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-5-[6-amino-2-[2-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]ethyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide?

The IUPAC name of (2S,3S,4R,5R)-5-[6-amino-2-[2-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]ethyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide (CID 132966141) is (2S,3S,4R,5R)-5-[6-amino-2-[2-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]ethyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide.

What is the SMILES notation for (2S,3S,4R,5R)-5-[6-amino-2-[2-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]ethyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide?

The canonical SMILES for (2S,3S,4R,5R)-5-[6-amino-2-[2-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]ethyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide is CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(CCN4CCN(c5ccc(Cl)cc5F)CC4)nc32)[C@H](O)[C@@H]1O.

What is the InChIKey of (2S,3S,4R,5R)-5-[6-amino-2-[2-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]ethyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide?

The InChIKey is CNIQJVMQMSZPME-CMCWBKRRSA-N. The full InChI is InChI=1S/C24H30ClFN8O4/c1-2-28-23(37)20-18(35)19(36)24(38-20)34-12-29-17-21(27)30-16(31-22(17)34)5-6-32-7-9-33(10-8-32)15-4-3-13(25)11-14(15)26/h3-4,11-12,18-20,24,35-36H,2,5-10H2,1H3,(H,28,37)(H2,27,30,31)/t18-,19+,20-,24+/m0/s1.

What are the key properties of (2S,3S,4R,5R)-5-[6-amino-2-[2-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]ethyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide?

(2S,3S,4R,5R)-5-[6-amino-2-[2-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]ethyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide has a molecular weight of 549.01 g/mol, XLogP of 0.32, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4R,5R)-5-[6-amino-2-[2-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]ethyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide is sourced from PubChem (CID 132966141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).