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-4-ylurea;2,2,2-trifluoroacetic acid

C41H44F3N11O5 — CID 66737056

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-4-ylurea;2,2,2-trifluoroacetic acid
SMILESCCc1cnn([C@H]2C[C@@H](n3cnc4c(NCC(c5ccccc5)c5ccccc5)nc(N5CC[C@@H](NC(=O)Nc6ccncc6)C5)nc43)[C@H](O)[C@@H]2O)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C39H43N11O3.C2HF3O2/c1-2-25-20-43-50(22-25)32-19-31(34(51)35(32)52)49-24-42-33-36(41-21-30(26-9-5-3-6-10-26)27-11-7-4-8-12-27)46-38(47-37(33)49)48-18-15-29(23-48)45-39(53)44-28-13-16-40-17-14-28;3-2(4,5)1(6)7/h3-14,16-17,20,22,24,29-32,34-35,51-52H,2,15,18-19,21,23H2,1H3,(H,41,46,47)(H2,40,44,45,53);(H,6,7)/t29-,31-,32+,34+,35-;/m1./s1
InChIKeyWQIXPNJFKMJNPO-UJPWYXAPSA-N
MW827.87 g/mol
LogP5.17
Rot. Bonds11

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-4-ylurea;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-4-ylurea;2,2,2-trifluoroacetic acid (PubChem CID 66737056) has the molecular formula C41H44F3N11O5 and a molecular weight of 827.87 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-4-ylurea;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-4-ylurea;2,2,2-trifluoroacetic acid
PubChem CID66737056
Molecular FormulaC41H44F3N11O5
Molecular Weight827.87 g/mol
Exact Mass827.35
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-4-ylurea;2,2,2-trifluoroacetic acid
SMILESCCc1cnn([C@H]2C[C@@H](n3cnc4c(NCC(c5ccccc5)c5ccccc5)nc(N5CC[C@@H](NC(=O)Nc6ccncc6)C5)nc43)[C@H](O)[C@@H]2O)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C39H43N11O3.C2HF3O2/c1-2-25-20-43-50(22-25)32-19-31(34(51)35(32)52)49-24-42-33-36(41-21-30(26-9-5-3-6-10-26)27-11-7-4-8-12-27)46-38(47-37(33)49)48-18-15-29(23-48)45-39(53)44-28-13-16-40-17-14-28;3-2(4,5)1(6)7/h3-14,16-17,20,22,24,29-32,34-35,51-52H,2,15,18-19,21,23H2,1H3,(H,41,46,47)(H2,40,44,45,53);(H,6,7)/t29-,31-,32+,34+,35-;/m1./s1
InChIKeyWQIXPNJFKMJNPO-UJPWYXAPSA-N
XLogP5.17
TPSA208.47 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500827.87
LogP ≤ 55.17
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-4-ylurea;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-4-ylurea;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-4-ylurea;2,2,2-trifluoroacetic acid (CID 66737056) 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-4-ylurea;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-4-ylurea;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-4-ylurea;2,2,2-trifluoroacetic acid is CCc1cnn([C@H]2C[C@@H](n3cnc4c(NCC(c5ccccc5)c5ccccc5)nc(N5CC[C@@H](NC(=O)Nc6ccncc6)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-4-ylurea;2,2,2-trifluoroacetic acid?
The InChIKey is WQIXPNJFKMJNPO-UJPWYXAPSA-N. The full InChI is InChI=1S/C39H43N11O3.C2HF3O2/c1-2-25-20-43-50(22-25)32-19-31(34(51)35(32)52)49-24-42-33-36(41-21-30(26-9-5-3-6-10-26)27-11-7-4-8-12-27)46-38(47-37(33)49)48-18-15-29(23-48)45-39(53)44-28-13-16-40-17-14-28;3-2(4,5)1(6)7/h3-14,16-17,20,22,24,29-32,34-35,51-52H,2,15,18-19,21,23H2,1H3,(H,41,46,47)(H2,40,44,45,53);(H,6,7)/t29-,31-,32+,34+,35-;/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-4-ylurea;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-4-ylurea;2,2,2-trifluoroacetic acid has a molecular weight of 827.87 g/mol, XLogP of 5.17, 11 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-4-ylurea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66737056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).