1-[1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-(pyridin-3-ylmethyl)urea;hydrochloride

C38H44ClN13O5 — CID 69019138

About 1-[1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-(pyridin-3-ylmethyl)urea;hydrochloride

1-[1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-(pyridin-3-ylmethyl)urea;hydrochloride (PubChem CID 69019138) has the molecular formula C38H44ClN13O5 and a molecular weight of 798.31 g/mol. Its IUPAC name is 1-[1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-(pyridin-3-ylmethyl)urea;hydrochloride.

Molecular Properties

• Compound Name: 1-[1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-(pyridin-3-ylmethyl)urea;hydrochloride
• PubChem CID: 69019138
• Molecular Formula: C38H44ClN13O5
• Molecular Weight: 798.31 g/mol
• Exact Mass: 797.33
• IUPAC Name: 1-[1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-(pyridin-3-ylmethyl)urea;hydrochloride
• SMILES: CCc1nnn(C2CC(n3cnc4c(NCC(c5ccc(O)cc5)c5ccc(O)cc5)nc(N5CCC(NC(=O)NCc6cccnc6)C5)nc43)C(O)C2O)n1.Cl
• InChI: InChI=1S/C38H43N13O5.ClH/c1-2-31-46-48-51(47-31)30-16-29(33(54)34(30)55)50-21-42-32-35(40-19-28(23-5-9-26(52)10-6-23)24-7-11-27(53)12-8-24)44-37(45-36(32)50)49-15-13-25(20-49)43-38(56)41-18-22-4-3-14-39-17-22;/h3-12,14,17,21,25,28-30,33-34,52-55H,2,13,15-16,18-20H2,1H3,(H,40,44,45)(H2,41,43,56);1H
• InChIKey: ZCAXDVICPBNJIT-UHFFFAOYSA-N
• XLogP: 2.83
• TPSA: 237.41 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	798.31
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 1-[1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-(pyridin-3-ylmethyl)urea;hydrochloride?

The IUPAC name of 1-[1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-(pyridin-3-ylmethyl)urea;hydrochloride (CID 69019138) is 1-[1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-(pyridin-3-ylmethyl)urea;hydrochloride.

What is the SMILES notation for 1-[1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-(pyridin-3-ylmethyl)urea;hydrochloride?

The canonical SMILES for 1-[1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-(pyridin-3-ylmethyl)urea;hydrochloride is CCc1nnn(C2CC(n3cnc4c(NCC(c5ccc(O)cc5)c5ccc(O)cc5)nc(N5CCC(NC(=O)NCc6cccnc6)C5)nc43)C(O)C2O)n1.Cl.

What is the InChIKey of 1-[1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-(pyridin-3-ylmethyl)urea;hydrochloride?

The InChIKey is ZCAXDVICPBNJIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43N13O5.ClH/c1-2-31-46-48-51(47-31)30-16-29(33(54)34(30)55)50-21-42-32-35(40-19-28(23-5-9-26(52)10-6-23)24-7-11-27(53)12-8-24)44-37(45-36(32)50)49-15-13-25(20-49)43-38(56)41-18-22-4-3-14-39-17-22;/h3-12,14,17,21,25,28-30,33-34,52-55H,2,13,15-16,18-20H2,1H3,(H,40,44,45)(H2,41,43,56);1H.

What are the key properties of 1-[1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-(pyridin-3-ylmethyl)urea;hydrochloride?

1-[1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-(pyridin-3-ylmethyl)urea;hydrochloride has a molecular weight of 798.31 g/mol, XLogP of 2.83, 12 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-(pyridin-3-ylmethyl)urea;hydrochloride is sourced from PubChem (CID 69019138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).