1-[(3R)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-pyridin-3-ylurea

C37H40N12O6 — CID 59497010

IUPAC1-[(3R)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-pyridin-3-ylurea
SMILESO=C(Nc1cccnc1)N[C@@H]1CCN(c2nc(NCC(c3ccc(O)cc3)c3ccc(O)cc3)c3ncn([C@@H]4C[C@H](n5ncc(CO)n5)[C@@H](O)[C@H]4O)c3n2)C1
InChIInChI=1S/C37H40N12O6/c50-19-25-16-41-49(46-25)30-14-29(32(53)33(30)54)48-20-40-31-34(39-17-28(21-3-7-26(51)8-4-21)22-5-9-27(52)10-6-22)44-36(45-35(31)48)47-13-11-24(18-47)43-37(55)42-23-2-1-12-38-15-23/h1-10,12,15-16,20,24,28-30,32-33,50-54H,11,13-14,17-19H2,(H,39,44,45)(H2,42,43,55)/t24-,29-,30+,32+,33-/m1/s1
InChIKeyWVBUKVVQPKJRAE-HWTYYRFFSA-N
MW748.81 g/mol
LogP2.27
Rot. Bonds11

About 1-[(3R)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-pyridin-3-ylurea

1-[(3R)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-pyridin-3-ylurea (PubChem CID 59497010) has the molecular formula C37H40N12O6 and a molecular weight of 748.81 g/mol. Its IUPAC name is 1-[(3R)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-pyridin-3-ylurea.

Molecular Properties

Compound Name1-[(3R)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-pyridin-3-ylurea
PubChem CID59497010
Molecular FormulaC37H40N12O6
Molecular Weight748.81 g/mol
Exact Mass748.32
IUPAC Name1-[(3R)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-pyridin-3-ylurea
SMILESO=C(Nc1cccnc1)N[C@@H]1CCN(c2nc(NCC(c3ccc(O)cc3)c3ccc(O)cc3)c3ncn([C@@H]4C[C@H](n5ncc(CO)n5)[C@@H](O)[C@H]4O)c3n2)C1
InChIInChI=1S/C37H40N12O6/c50-19-25-16-41-49(46-25)30-14-29(32(53)33(30)54)48-20-40-31-34(39-17-28(21-3-7-26(51)8-4-21)22-5-9-27(52)10-6-22)44-36(45-35(31)48)47-13-11-24(18-47)43-37(55)42-23-2-1-12-38-15-23/h1-10,12,15-16,20,24,28-30,32-33,50-54H,11,13-14,17-19H2,(H,39,44,45)(H2,42,43,55)/t24-,29-,30+,32+,33-/m1/s1
InChIKeyWVBUKVVQPKJRAE-HWTYYRFFSA-N
XLogP2.27
TPSA244.75 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500748.81
LogP ≤ 52.27
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Analyze 1-[(3R)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-pyridin-3-ylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-pyridin-3-ylurea?
The IUPAC name of 1-[(3R)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-pyridin-3-ylurea (CID 59497010) is 1-[(3R)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-pyridin-3-ylurea.
What is the SMILES notation for 1-[(3R)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-pyridin-3-ylurea?
The canonical SMILES for 1-[(3R)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-pyridin-3-ylurea is O=C(Nc1cccnc1)N[C@@H]1CCN(c2nc(NCC(c3ccc(O)cc3)c3ccc(O)cc3)c3ncn([C@@H]4C[C@H](n5ncc(CO)n5)[C@@H](O)[C@H]4O)c3n2)C1.
What is the InChIKey of 1-[(3R)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-pyridin-3-ylurea?
The InChIKey is WVBUKVVQPKJRAE-HWTYYRFFSA-N. The full InChI is InChI=1S/C37H40N12O6/c50-19-25-16-41-49(46-25)30-14-29(32(53)33(30)54)48-20-40-31-34(39-17-28(21-3-7-26(51)8-4-21)22-5-9-27(52)10-6-22)44-36(45-35(31)48)47-13-11-24(18-47)43-37(55)42-23-2-1-12-38-15-23/h1-10,12,15-16,20,24,28-30,32-33,50-54H,11,13-14,17-19H2,(H,39,44,45)(H2,42,43,55)/t24-,29-,30+,32+,33-/m1/s1.
What are the key properties of 1-[(3R)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-pyridin-3-ylurea?
1-[(3R)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-pyridin-3-ylurea has a molecular weight of 748.81 g/mol, XLogP of 2.27, 11 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-pyridin-3-ylurea is sourced from PubChem (CID 59497010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).