1-[(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]-3-(pyridin-2-ylmethyl)urea;2,2,2-trifluoroacetic acid

C42H46F3N11O5 — CID 66736883

IUPAC1-[(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]-3-(pyridin-2-ylmethyl)urea;2,2,2-trifluoroacetic acid
SMILESCCc1cnn([C@H]2C[C@@H](n3cnc4c(NCC(c5ccccc5)c5ccccc5)nc(N5CC[C@@H](NC(=O)NCc6ccccn6)C5)nc43)[C@H](O)[C@@H]2O)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C40H45N11O3.C2HF3O2/c1-2-26-20-45-51(23-26)33-19-32(35(52)36(33)53)50-25-44-34-37(42-22-31(27-11-5-3-6-12-27)28-13-7-4-8-14-28)47-39(48-38(34)50)49-18-16-30(24-49)46-40(54)43-21-29-15-9-10-17-41-29;3-2(4,5)1(6)7/h3-15,17,20,23,25,30-33,35-36,52-53H,2,16,18-19,21-22,24H2,1H3,(H,42,47,48)(H2,43,46,54);(H,6,7)/t30-,32-,33+,35+,36-;/m1./s1
InChIKeySBKRRCMZCDYJAF-PVEGJHRJSA-N
MW841.90 g/mol
LogP4.84
Rot. Bonds12

About 1-[(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]-3-(pyridin-2-ylmethyl)urea;2,2,2-trifluoroacetic acid

1-[(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]-3-(pyridin-2-ylmethyl)urea;2,2,2-trifluoroacetic acid (PubChem CID 66736883) has the molecular formula C42H46F3N11O5 and a molecular weight of 841.90 g/mol. Its IUPAC name is 1-[(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]-3-(pyridin-2-ylmethyl)urea;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[(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]-3-(pyridin-2-ylmethyl)urea;2,2,2-trifluoroacetic acid
PubChem CID66736883
Molecular FormulaC42H46F3N11O5
Molecular Weight841.90 g/mol
Exact Mass841.36
IUPAC Name1-[(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]-3-(pyridin-2-ylmethyl)urea;2,2,2-trifluoroacetic acid
SMILESCCc1cnn([C@H]2C[C@@H](n3cnc4c(NCC(c5ccccc5)c5ccccc5)nc(N5CC[C@@H](NC(=O)NCc6ccccn6)C5)nc43)[C@H](O)[C@@H]2O)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C40H45N11O3.C2HF3O2/c1-2-26-20-45-51(23-26)33-19-32(35(52)36(33)53)50-25-44-34-37(42-22-31(27-11-5-3-6-12-27)28-13-7-4-8-14-28)47-39(48-38(34)50)49-18-16-30(24-49)46-40(54)43-21-29-15-9-10-17-41-29;3-2(4,5)1(6)7/h3-15,17,20,23,25,30-33,35-36,52-53H,2,16,18-19,21-22,24H2,1H3,(H,42,47,48)(H2,43,46,54);(H,6,7)/t30-,32-,33+,35+,36-;/m1./s1
InChIKeySBKRRCMZCDYJAF-PVEGJHRJSA-N
XLogP4.84
TPSA208.47 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500841.90
LogP ≤ 54.84
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Analyze 1-[(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]-3-(pyridin-2-ylmethyl)urea;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(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]-3-(pyridin-2-ylmethyl)urea;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[(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]-3-(pyridin-2-ylmethyl)urea;2,2,2-trifluoroacetic acid (CID 66736883) is 1-[(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]-3-(pyridin-2-ylmethyl)urea;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[(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]-3-(pyridin-2-ylmethyl)urea;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[(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]-3-(pyridin-2-ylmethyl)urea;2,2,2-trifluoroacetic acid is CCc1cnn([C@H]2C[C@@H](n3cnc4c(NCC(c5ccccc5)c5ccccc5)nc(N5CC[C@@H](NC(=O)NCc6ccccn6)C5)nc43)[C@H](O)[C@@H]2O)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(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]-3-(pyridin-2-ylmethyl)urea;2,2,2-trifluoroacetic acid?
The InChIKey is SBKRRCMZCDYJAF-PVEGJHRJSA-N. The full InChI is InChI=1S/C40H45N11O3.C2HF3O2/c1-2-26-20-45-51(23-26)33-19-32(35(52)36(33)53)50-25-44-34-37(42-22-31(27-11-5-3-6-12-27)28-13-7-4-8-14-28)47-39(48-38(34)50)49-18-16-30(24-49)46-40(54)43-21-29-15-9-10-17-41-29;3-2(4,5)1(6)7/h3-15,17,20,23,25,30-33,35-36,52-53H,2,16,18-19,21-22,24H2,1H3,(H,42,47,48)(H2,43,46,54);(H,6,7)/t30-,32-,33+,35+,36-;/m1./s1.
What are the key properties of 1-[(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]-3-(pyridin-2-ylmethyl)urea;2,2,2-trifluoroacetic acid?
1-[(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]-3-(pyridin-2-ylmethyl)urea;2,2,2-trifluoroacetic acid has a molecular weight of 841.90 g/mol, XLogP of 4.84, 12 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(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]-3-(pyridin-2-ylmethyl)urea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66736883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).