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-[(1-methylimidazol-4-yl)methyl]urea;2,2,2-trifluoroacetic acid

C41H47F3N12O5 — CID 66735963

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-[(1-methylimidazol-4-yl)methyl]urea;2,2,2-trifluoroacetic acid
SMILESCCc1cnn([C@H]2C[C@@H](n3cnc4c(NCC(c5ccccc5)c5ccccc5)nc(N5CC[C@@H](NC(=O)NCc6cn(C)cn6)C5)nc43)[C@H](O)[C@@H]2O)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C39H46N12O3.C2HF3O2/c1-3-25-17-44-51(20-25)32-16-31(34(52)35(32)53)50-24-43-33-36(40-19-30(26-10-6-4-7-11-26)27-12-8-5-9-13-27)46-38(47-37(33)50)49-15-14-28(22-49)45-39(54)41-18-29-21-48(2)23-42-29;3-2(4,5)1(6)7/h4-13,17,20-21,23-24,28,30-32,34-35,52-53H,3,14-16,18-19,22H2,1-2H3,(H,40,46,47)(H2,41,45,54);(H,6,7)/t28-,31-,32+,34+,35-;/m1./s1
InChIKeyZXNPXSKRBXVDOQ-VYCYUWTGSA-N
MW844.90 g/mol
LogP4.18
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-[(1-methylimidazol-4-yl)methyl]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-[(1-methylimidazol-4-yl)methyl]urea;2,2,2-trifluoroacetic acid (PubChem CID 66735963) has the molecular formula C41H47F3N12O5 and a molecular weight of 844.90 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-[(1-methylimidazol-4-yl)methyl]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-[(1-methylimidazol-4-yl)methyl]urea;2,2,2-trifluoroacetic acid
PubChem CID66735963
Molecular FormulaC41H47F3N12O5
Molecular Weight844.90 g/mol
Exact Mass844.37
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-[(1-methylimidazol-4-yl)methyl]urea;2,2,2-trifluoroacetic acid
SMILESCCc1cnn([C@H]2C[C@@H](n3cnc4c(NCC(c5ccccc5)c5ccccc5)nc(N5CC[C@@H](NC(=O)NCc6cn(C)cn6)C5)nc43)[C@H](O)[C@@H]2O)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C39H46N12O3.C2HF3O2/c1-3-25-17-44-51(20-25)32-16-31(34(52)35(32)53)50-24-43-33-36(40-19-30(26-10-6-4-7-11-26)27-12-8-5-9-13-27)46-38(47-37(33)50)49-15-14-28(22-49)45-39(54)41-18-29-21-48(2)23-42-29;3-2(4,5)1(6)7/h4-13,17,20-21,23-24,28,30-32,34-35,52-53H,3,14-16,18-19,22H2,1-2H3,(H,40,46,47)(H2,41,45,54);(H,6,7)/t28-,31-,32+,34+,35-;/m1./s1
InChIKeyZXNPXSKRBXVDOQ-VYCYUWTGSA-N
XLogP4.18
TPSA213.40 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500844.90
LogP ≤ 54.18
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

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-[(1-methylimidazol-4-yl)methyl]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-[(1-methylimidazol-4-yl)methyl]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-[(1-methylimidazol-4-yl)methyl]urea;2,2,2-trifluoroacetic acid (CID 66735963) 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-[(1-methylimidazol-4-yl)methyl]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-[(1-methylimidazol-4-yl)methyl]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-[(1-methylimidazol-4-yl)methyl]urea;2,2,2-trifluoroacetic acid is CCc1cnn([C@H]2C[C@@H](n3cnc4c(NCC(c5ccccc5)c5ccccc5)nc(N5CC[C@@H](NC(=O)NCc6cn(C)cn6)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-[(1-methylimidazol-4-yl)methyl]urea;2,2,2-trifluoroacetic acid?
The InChIKey is ZXNPXSKRBXVDOQ-VYCYUWTGSA-N. The full InChI is InChI=1S/C39H46N12O3.C2HF3O2/c1-3-25-17-44-51(20-25)32-16-31(34(52)35(32)53)50-24-43-33-36(40-19-30(26-10-6-4-7-11-26)27-12-8-5-9-13-27)46-38(47-37(33)50)49-15-14-28(22-49)45-39(54)41-18-29-21-48(2)23-42-29;3-2(4,5)1(6)7/h4-13,17,20-21,23-24,28,30-32,34-35,52-53H,3,14-16,18-19,22H2,1-2H3,(H,40,46,47)(H2,41,45,54);(H,6,7)/t28-,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-[(1-methylimidazol-4-yl)methyl]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-[(1-methylimidazol-4-yl)methyl]urea;2,2,2-trifluoroacetic acid has a molecular weight of 844.90 g/mol, XLogP of 4.18, 12 rotatable bonds, 6 hydrogen bond donors, and 14 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-[(1-methylimidazol-4-yl)methyl]urea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66735963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).