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

C40H45N11O3 — CID 11629109

IUPAC1-[(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
SMILESCCc1cnn([C@H]2C[C@@H](n3cnc4c(NCC(c5ccccc5)c5ccccc5)nc(N5CC[C@H](NC(=O)NCc6ccncc6)C5)nc43)[C@H](O)[C@@H]2O)c1
InChIInChI=1S/C40H45N11O3/c1-2-26-21-45-51(23-26)33-19-32(35(52)36(33)53)50-25-44-34-37(42-22-31(28-9-5-3-6-10-28)29-11-7-4-8-12-29)47-39(48-38(34)50)49-18-15-30(24-49)46-40(54)43-20-27-13-16-41-17-14-27/h3-14,16-17,21,23,25,30-33,35-36,52-53H,2,15,18-20,22,24H2,1H3,(H,42,47,48)(H2,43,46,54)/t30-,32+,33-,35-,36+/m0/s1
InChIKeyTXXJQAFNHFCNSM-UNJBOCOHSA-N
MW727.87 g/mol
LogP4.21
Rot. Bonds12

About 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

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 (PubChem CID 11629109) has the molecular formula C40H45N11O3 and a molecular weight of 727.87 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID11629109
Molecular FormulaC40H45N11O3
Molecular Weight727.87 g/mol
Exact Mass727.37
IUPAC Name1-[(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
SMILESCCc1cnn([C@H]2C[C@@H](n3cnc4c(NCC(c5ccccc5)c5ccccc5)nc(N5CC[C@H](NC(=O)NCc6ccncc6)C5)nc43)[C@H](O)[C@@H]2O)c1
InChIInChI=1S/C40H45N11O3/c1-2-26-21-45-51(23-26)33-19-32(35(52)36(33)53)50-25-44-34-37(42-22-31(28-9-5-3-6-10-28)29-11-7-4-8-12-29)47-39(48-38(34)50)49-18-15-30(24-49)46-40(54)43-20-27-13-16-41-17-14-27/h3-14,16-17,21,23,25,30-33,35-36,52-53H,2,15,18-20,22,24H2,1H3,(H,42,47,48)(H2,43,46,54)/t30-,32+,33-,35-,36+/m0/s1
InChIKeyTXXJQAFNHFCNSM-UNJBOCOHSA-N
XLogP4.21
TPSA171.17 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.87
LogP ≤ 54.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze 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 with MolForge

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Related Compounds

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
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
N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[(3R)-3-(pyridin-3-ylmethylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
CID 24863812
methyl 4-[[[1-[6-(2,2-diphenylethylamino)-9-[(1R,3R)-4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]carbamoylamino]methyl]benzoate
CID 90932130
4-[[[(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]carbamoylamino]methyl]benzoic acid
CID 66736675
1-[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3S,4S,5S)-5-(3-ethyl-1,2-oxazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-3-(pyridin-4-ylmethyl)urea
CID 68967271
N-[(1S,2R,3S)-4-[6-(2,2-diphenylethylamino)-2-[(3S)-3-(pyridin-4-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
CID 24771618
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-[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
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-(quinolin-4-ylmethyl)urea;hydrochloride
CID 66736668
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-[(1S,2R,3R,4R)-4-[6-(2,2-diphenylethylamino)-2-[(3R)-3-(pyridin-2-ylmethylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide;2,2,2-trifluoroacetic acid
CID 66645830

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1cnn([C@H]2C[C@@H](n3cnc4c(NCC(c5ccccc5)c5ccccc5)nc(N5CC[C@H](NC(=O)NCc6ccncc6)C5)nc43)[C@H](O)[C@@H]2O)c1.
What is the InChIKey of 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?
The InChIKey is TXXJQAFNHFCNSM-UNJBOCOHSA-N. The full InChI is InChI=1S/C40H45N11O3/c1-2-26-21-45-51(23-26)33-19-32(35(52)36(33)53)50-25-44-34-37(42-22-31(28-9-5-3-6-10-28)29-11-7-4-8-12-29)47-39(48-38(34)50)49-18-15-30(24-49)46-40(54)43-20-27-13-16-41-17-14-27/h3-14,16-17,21,23,25,30-33,35-36,52-53H,2,15,18-20,22,24H2,1H3,(H,42,47,48)(H2,43,46,54)/t30-,32+,33-,35-,36+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 727.87 g/mol, XLogP of 4.21, 12 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11629109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).