1-[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]-3-[(3R)-1-methylpyrrolidin-3-yl]urea

C37H46N12O4 — CID 59418855

IUPAC1-[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]-3-[(3R)-1-methylpyrrolidin-3-yl]urea
SMILESCN1CC[C@@H](NC(=O)N[C@@H]2CCN(c3nc(NCC(c4ccccc4)c4ccccc4)c4ncn([C@@H]5C[C@H](n6ncc(CO)n6)[C@@H](O)[C@H]5O)c4n3)C2)C1
InChIInChI=1S/C37H46N12O4/c1-46-14-12-25(19-46)41-37(53)42-26-13-15-47(20-26)36-43-34(38-18-28(23-8-4-2-5-9-23)24-10-6-3-7-11-24)31-35(44-36)48(22-39-31)29-16-30(33(52)32(29)51)49-40-17-27(21-50)45-49/h2-11,17,22,25-26,28-30,32-33,50-52H,12-16,18-21H2,1H3,(H,38,43,44)(H2,41,42,53)/t25-,26-,29-,30+,32+,33-/m1/s1
InChIKeyDWSZLRPNLANROJ-KWEKUFKLSA-N
MW722.86 g/mol
LogP1.64
Rot. Bonds11

About 1-[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]-3-[(3R)-1-methylpyrrolidin-3-yl]urea

1-[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]-3-[(3R)-1-methylpyrrolidin-3-yl]urea (PubChem CID 59418855) has the molecular formula C37H46N12O4 and a molecular weight of 722.86 g/mol. Its IUPAC name is 1-[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]-3-[(3R)-1-methylpyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]-3-[(3R)-1-methylpyrrolidin-3-yl]urea
PubChem CID59418855
Molecular FormulaC37H46N12O4
Molecular Weight722.86 g/mol
Exact Mass722.38
IUPAC Name1-[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]-3-[(3R)-1-methylpyrrolidin-3-yl]urea
SMILESCN1CC[C@@H](NC(=O)N[C@@H]2CCN(c3nc(NCC(c4ccccc4)c4ccccc4)c4ncn([C@@H]5C[C@H](n6ncc(CO)n6)[C@@H](O)[C@H]5O)c4n3)C2)C1
InChIInChI=1S/C37H46N12O4/c1-46-14-12-25(19-46)41-37(53)42-26-13-15-47(20-26)36-43-34(38-18-28(23-8-4-2-5-9-23)24-10-6-3-7-11-24)31-35(44-36)48(22-39-31)29-16-30(33(52)32(29)51)49-40-17-27(21-50)45-49/h2-11,17,22,25-26,28-30,32-33,50-52H,12-16,18-21H2,1H3,(H,38,43,44)(H2,41,42,53)/t25-,26-,29-,30+,32+,33-/m1/s1
InChIKeyDWSZLRPNLANROJ-KWEKUFKLSA-N
XLogP1.64
TPSA194.64 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500722.86
LogP ≤ 51.64
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Analyze 1-[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]-3-[(3R)-1-methylpyrrolidin-3-yl]urea with MolForge

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Related Compounds

1-[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-[(3-hydroxyphenyl)methyl]urea
CID 67542068
1-[(3S)-1-[6-(2,2-diphenylethylamino)-9-[(1R,2S,3R,4S)-4-(4-ethyltriazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-(pyridin-4-ylmethyl)urea
CID 11621841
1-[1-[6-(2,2-diphenylethylamino)-9-[(1R,2S,3R,4S)-4-(4-ethylpyrazol-1-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(1R,2S,3R,4S)-4-(4-ethylpyrazol-1-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]urea
CID 88576240
N-[(1S,2R,3S,4R)-4-[2-[(3S)-3-[[4-[[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]carbamoylamino]cyclohexyl]carbamoylamino]pyrrolidin-1-yl]-6-(2,2-diphenylethylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
CID 59418873
N-[(3R)-1-[9-[(2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]-4-methylpiperazine-1-carboxamide
CID 24771024
N-[(1S,2R,3S,4R)-4-[2-[(3R)-3-[[(3R)-1-acetylpyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]-6-(2,2-diphenylethylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
CID 59419012
N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[[(3R)-pyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
CID 66630461
N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[(3S)-3-(pyridin-2-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
CID 11628994
1-[1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-2-yl]pyrrolidin-3-yl]-3-[(3-hydroxyphenyl)methyl]urea
CID 67544239
1-[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(1R,2S,3R,4S)-4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-pyridin-4-ylurea;hydrochloride
CID 66736082
1-[(3S)-1-[6-(2,2-diphenylethylamino)-9-[(1R,2S,3R,4S)-4-(4-ethylpyrazol-1-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-(pyridin-4-ylmethyl)urea
CID 11629109
N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[(3R)-3-(pyridin-3-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide
CID 66630687

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]-3-[(3R)-1-methylpyrrolidin-3-yl]urea?
The IUPAC name of 1-[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]-3-[(3R)-1-methylpyrrolidin-3-yl]urea (CID 59418855) is 1-[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]-3-[(3R)-1-methylpyrrolidin-3-yl]urea.
What is the SMILES notation for 1-[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]-3-[(3R)-1-methylpyrrolidin-3-yl]urea?
The canonical SMILES for 1-[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]-3-[(3R)-1-methylpyrrolidin-3-yl]urea is CN1CC[C@@H](NC(=O)N[C@@H]2CCN(c3nc(NCC(c4ccccc4)c4ccccc4)c4ncn([C@@H]5C[C@H](n6ncc(CO)n6)[C@@H](O)[C@H]5O)c4n3)C2)C1.
What is the InChIKey of 1-[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]-3-[(3R)-1-methylpyrrolidin-3-yl]urea?
The InChIKey is DWSZLRPNLANROJ-KWEKUFKLSA-N. The full InChI is InChI=1S/C37H46N12O4/c1-46-14-12-25(19-46)41-37(53)42-26-13-15-47(20-26)36-43-34(38-18-28(23-8-4-2-5-9-23)24-10-6-3-7-11-24)31-35(44-36)48(22-39-31)29-16-30(33(52)32(29)51)49-40-17-27(21-50)45-49/h2-11,17,22,25-26,28-30,32-33,50-52H,12-16,18-21H2,1H3,(H,38,43,44)(H2,41,42,53)/t25-,26-,29-,30+,32+,33-/m1/s1.
What are the key properties of 1-[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]-3-[(3R)-1-methylpyrrolidin-3-yl]urea?
1-[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]-3-[(3R)-1-methylpyrrolidin-3-yl]urea has a molecular weight of 722.86 g/mol, XLogP of 1.64, 11 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]-3-[(3R)-1-methylpyrrolidin-3-yl]urea is sourced from PubChem (CID 59418855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).