N-[(3R)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]pyridine-4-carboxamide

C36H38N12O6 — CID 69242503

About N-[(3R)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]pyridine-4-carboxamide

N-[(3R)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]pyridine-4-carboxamide (PubChem CID 69242503) has the molecular formula C36H38N12O6 and a molecular weight of 734.78 g/mol. Its IUPAC name is N-[(3R)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(3R)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]pyridine-4-carboxamide
• PubChem CID: 69242503
• Molecular Formula: C36H38N12O6
• Molecular Weight: 734.78 g/mol
• Exact Mass: 734.30
• IUPAC Name: N-[(3R)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]pyridine-4-carboxamide
• SMILES: CCn1nnc(C2OC(n3cnc4c(NCC(c5ccc(O)cc5)c5ccc(O)cc5)nc(N5CC[C@@H](NC(=O)c6ccncc6)C5)nc43)C(O)C2O)n1
• InChI: InChI=1S/C36H38N12O6/c1-2-48-44-32(43-45-48)30-28(51)29(52)35(54-30)47-19-39-27-31(38-17-26(20-3-7-24(49)8-4-20)21-5-9-25(50)10-6-21)41-36(42-33(27)47)46-16-13-23(18-46)40-34(53)22-11-14-37-15-12-22/h3-12,14-15,19,23,26,28-30,35,49-52H,2,13,16-18H2,1H3,(H,40,53)(H,38,41,42)/t23-,28?,29?,30?,35?/m1/s1
• InChIKey: VBKQVTPUMSUGAB-QLCDXHTASA-N
• XLogP: 1.88
• TPSA: 234.61 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	734.78
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]pyridine-4-carboxamide?

The IUPAC name of N-[(3R)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]pyridine-4-carboxamide (CID 69242503) is N-[(3R)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]pyridine-4-carboxamide.

What is the SMILES notation for N-[(3R)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]pyridine-4-carboxamide?

The canonical SMILES for N-[(3R)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]pyridine-4-carboxamide is CCn1nnc(C2OC(n3cnc4c(NCC(c5ccc(O)cc5)c5ccc(O)cc5)nc(N5CC[C@@H](NC(=O)c6ccncc6)C5)nc43)C(O)C2O)n1.

What is the InChIKey of N-[(3R)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]pyridine-4-carboxamide?

The InChIKey is VBKQVTPUMSUGAB-QLCDXHTASA-N. The full InChI is InChI=1S/C36H38N12O6/c1-2-48-44-32(43-45-48)30-28(51)29(52)35(54-30)47-19-39-27-31(38-17-26(20-3-7-24(49)8-4-20)21-5-9-25(50)10-6-21)41-36(42-33(27)47)46-16-13-23(18-46)40-34(53)22-11-14-37-15-12-22/h3-12,14-15,19,23,26,28-30,35,49-52H,2,13,16-18H2,1H3,(H,40,53)(H,38,41,42)/t23-,28?,29?,30?,35?/m1/s1.

What are the key properties of N-[(3R)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]pyridine-4-carboxamide?

N-[(3R)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]pyridine-4-carboxamide has a molecular weight of 734.78 g/mol, XLogP of 1.88, 11 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]pyridine-4-carboxamide is sourced from PubChem (CID 69242503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).