ethyl 6-[4-[[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-[(2,2,2-trifluoroacetyl)oxymethyl]pyrazol-1-yl]cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]carbamoylamino]piperidin-1-yl]pyridine-3-carboxylate

C48H53F3N12O7 — CID 87130066

IUPACethyl 6-[4-[[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-[(2,2,2-trifluoroacetyl)oxymethyl]pyrazol-1-yl]cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]carbamoylamino]piperidin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(N2CCC(NC(=O)N[C@@H]3CCN(c4nc(NCC(c5ccccc5)c5ccccc5)c5ncn([C@@H]6C[C@H](n7cc(COC(=O)C(F)(F)F)cn7)[C@@H](O)[C@H]6O)c5n4)C3)CC2)nc1
InChIInChI=1S/C48H53F3N12O7/c1-2-69-44(66)32-13-14-38(52-23-32)60-18-15-33(16-19-60)56-47(68)57-34-17-20-61(26-34)46-58-42(53-24-35(30-9-5-3-6-10-30)31-11-7-4-8-12-31)39-43(59-46)62(28-54-39)36-21-37(41(65)40(36)64)63-25-29(22-55-63)27-70-45(67)48(49,50)51/h3-14,22-23,25,28,33-37,40-41,64-65H,2,15-21,24,26-27H2,1H3,(H,53,58,59)(H2,56,57,68)/t34-,36-,37+,40+,41-/m1/s1
InChIKeyGIVHZZCTJZCWGE-MXWCMMGCSA-N
MW967.02 g/mol
LogP4.90
Rot. Bonds15

About ethyl 6-[4-[[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-[(2,2,2-trifluoroacetyl)oxymethyl]pyrazol-1-yl]cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]carbamoylamino]piperidin-1-yl]pyridine-3-carboxylate

ethyl 6-[4-[[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-[(2,2,2-trifluoroacetyl)oxymethyl]pyrazol-1-yl]cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]carbamoylamino]piperidin-1-yl]pyridine-3-carboxylate (PubChem CID 87130066) has the molecular formula C48H53F3N12O7 and a molecular weight of 967.02 g/mol. Its IUPAC name is ethyl 6-[4-[[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-[(2,2,2-trifluoroacetyl)oxymethyl]pyrazol-1-yl]cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]carbamoylamino]piperidin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[4-[[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-[(2,2,2-trifluoroacetyl)oxymethyl]pyrazol-1-yl]cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]carbamoylamino]piperidin-1-yl]pyridine-3-carboxylate
PubChem CID87130066
Molecular FormulaC48H53F3N12O7
Molecular Weight967.02 g/mol
Exact Mass966.41
IUPAC Nameethyl 6-[4-[[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-[(2,2,2-trifluoroacetyl)oxymethyl]pyrazol-1-yl]cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]carbamoylamino]piperidin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(N2CCC(NC(=O)N[C@@H]3CCN(c4nc(NCC(c5ccccc5)c5ccccc5)c5ncn([C@@H]6C[C@H](n7cc(COC(=O)C(F)(F)F)cn7)[C@@H](O)[C@H]6O)c5n4)C3)CC2)nc1
InChIInChI=1S/C48H53F3N12O7/c1-2-69-44(66)32-13-14-38(52-23-32)60-18-15-33(16-19-60)56-47(68)57-34-17-20-61(26-34)46-58-42(53-24-35(30-9-5-3-6-10-30)31-11-7-4-8-12-31)39-43(59-46)62(28-54-39)36-21-37(41(65)40(36)64)63-25-29(22-55-63)27-70-45(67)48(49,50)51/h3-14,22-23,25,28,33-37,40-41,64-65H,2,15-21,24,26-27H2,1H3,(H,53,58,59)(H2,56,57,68)/t34-,36-,37+,40+,41-/m1/s1
InChIKeyGIVHZZCTJZCWGE-MXWCMMGCSA-N
XLogP4.90
TPSA227.01 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds15
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500967.02
LogP ≤ 54.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Analyze ethyl 6-[4-[[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-[(2,2,2-trifluoroacetyl)oxymethyl]pyrazol-1-yl]cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]carbamoylamino]piperidin-1-yl]pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[4-[[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-[(2,2,2-trifluoroacetyl)oxymethyl]pyrazol-1-yl]cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]carbamoylamino]piperidin-1-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 6-[4-[[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-[(2,2,2-trifluoroacetyl)oxymethyl]pyrazol-1-yl]cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]carbamoylamino]piperidin-1-yl]pyridine-3-carboxylate (CID 87130066) is ethyl 6-[4-[[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-[(2,2,2-trifluoroacetyl)oxymethyl]pyrazol-1-yl]cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]carbamoylamino]piperidin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[4-[[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-[(2,2,2-trifluoroacetyl)oxymethyl]pyrazol-1-yl]cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]carbamoylamino]piperidin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[4-[[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-[(2,2,2-trifluoroacetyl)oxymethyl]pyrazol-1-yl]cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]carbamoylamino]piperidin-1-yl]pyridine-3-carboxylate is CCOC(=O)c1ccc(N2CCC(NC(=O)N[C@@H]3CCN(c4nc(NCC(c5ccccc5)c5ccccc5)c5ncn([C@@H]6C[C@H](n7cc(COC(=O)C(F)(F)F)cn7)[C@@H](O)[C@H]6O)c5n4)C3)CC2)nc1.
What is the InChIKey of ethyl 6-[4-[[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-[(2,2,2-trifluoroacetyl)oxymethyl]pyrazol-1-yl]cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]carbamoylamino]piperidin-1-yl]pyridine-3-carboxylate?
The InChIKey is GIVHZZCTJZCWGE-MXWCMMGCSA-N. The full InChI is InChI=1S/C48H53F3N12O7/c1-2-69-44(66)32-13-14-38(52-23-32)60-18-15-33(16-19-60)56-47(68)57-34-17-20-61(26-34)46-58-42(53-24-35(30-9-5-3-6-10-30)31-11-7-4-8-12-31)39-43(59-46)62(28-54-39)36-21-37(41(65)40(36)64)63-25-29(22-55-63)27-70-45(67)48(49,50)51/h3-14,22-23,25,28,33-37,40-41,64-65H,2,15-21,24,26-27H2,1H3,(H,53,58,59)(H2,56,57,68)/t34-,36-,37+,40+,41-/m1/s1.
What are the key properties of ethyl 6-[4-[[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-[(2,2,2-trifluoroacetyl)oxymethyl]pyrazol-1-yl]cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]carbamoylamino]piperidin-1-yl]pyridine-3-carboxylate?
ethyl 6-[4-[[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-[(2,2,2-trifluoroacetyl)oxymethyl]pyrazol-1-yl]cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]carbamoylamino]piperidin-1-yl]pyridine-3-carboxylate has a molecular weight of 967.02 g/mol, XLogP of 4.90, 15 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[4-[[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-[(2,2,2-trifluoroacetyl)oxymethyl]pyrazol-1-yl]cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]carbamoylamino]piperidin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 87130066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).