tert-butyl (2S)-2-[[7-(3-hydroxynaphthalen-1-yl)-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate;sulfane;2,2,2-trifluoro-1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]ethanone

C61H74F6N12O8S2 — CID 159840842

About tert-butyl (2S)-2-[[7-(3-hydroxynaphthalen-1-yl)-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate;sulfane;2,2,2-trifluoro-1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]ethanone

tert-butyl (2S)-2-[[7-(3-hydroxynaphthalen-1-yl)-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate;sulfane;2,2,2-trifluoro-1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]ethanone (PubChem CID 159840842) has the molecular formula C61H74F6N12O8S2 and a molecular weight of 1281.46 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[7-(3-hydroxynaphthalen-1-yl)-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate;sulfane;2,2,2-trifluoro-1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[[7-(3-hydroxynaphthalen-1-yl)-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate;sulfane;2,2,2-trifluoro-1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]ethanone
• PubChem CID: 159840842
• Molecular Formula: C61H74F6N12O8S2
• Molecular Weight: 1281.46 g/mol
• Exact Mass: 1280.51
• IUPAC Name: tert-butyl (2S)-2-[[7-(3-hydroxynaphthalen-1-yl)-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate;sulfane;2,2,2-trifluoro-1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]ethanone
• SMILES: CC(C)(C)OC(=O)N1CCC[C@H]1COc1nc2c(c(N3CCN(C(=O)C(F)(F)F)CC3)n1)CCN(c1cc(O)cc3ccccc13)C2.O=C(N1CCN(c2nc(OC[C@@H]3CCCN3)nc3c2CCN(c2cc(O)cc4ccccc24)C3)CC1)C(F)(F)F.S.S
• InChI: InChI=1S/C33H39F3N6O5.C28H31F3N6O3.2H2S/c1-32(2,3)47-31(45)42-11-6-8-22(42)20-46-30-37-26-19-41(27-18-23(43)17-21-7-4-5-9-24(21)27)12-10-25(26)28(38-30)39-13-15-40(16-14-39)29(44)33(34,35)36;29-28(30,31)26(39)36-12-10-35(11-13-36)25-22-7-9-37(24-15-20(38)14-18-4-1-2-6-21(18)24)16-23(22)33-27(34-25)40-17-19-5-3-8-32-19;;/h4-5,7,9,17-18,22,43H,6,8,10-16,19-20H2,1-3H3;1-2,4,6,14-15,19,32,38H,3,5,7-13,16-17H2;2*1H2/t22-;19-;;/m00../s1
• InChIKey: NOQRIUQYPRKTJF-NTMWWDETSA-N
• XLogP: 8.35
• TPSA: 205.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1281.46
LogP ≤ 5	8.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[7-(3-hydroxynaphthalen-1-yl)-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate;sulfane;2,2,2-trifluoro-1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]ethanone?

The IUPAC name of tert-butyl (2S)-2-[[7-(3-hydroxynaphthalen-1-yl)-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate;sulfane;2,2,2-trifluoro-1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]ethanone (CID 159840842) is tert-butyl (2S)-2-[[7-(3-hydroxynaphthalen-1-yl)-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate;sulfane;2,2,2-trifluoro-1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]ethanone.

What is the SMILES notation for tert-butyl (2S)-2-[[7-(3-hydroxynaphthalen-1-yl)-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate;sulfane;2,2,2-trifluoro-1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]ethanone?

The canonical SMILES for tert-butyl (2S)-2-[[7-(3-hydroxynaphthalen-1-yl)-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate;sulfane;2,2,2-trifluoro-1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]ethanone is CC(C)(C)OC(=O)N1CCC[C@H]1COc1nc2c(c(N3CCN(C(=O)C(F)(F)F)CC3)n1)CCN(c1cc(O)cc3ccccc13)C2.O=C(N1CCN(c2nc(OC[C@@H]3CCCN3)nc3c2CCN(c2cc(O)cc4ccccc24)C3)CC1)C(F)(F)F.S.S.

What is the InChIKey of tert-butyl (2S)-2-[[7-(3-hydroxynaphthalen-1-yl)-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate;sulfane;2,2,2-trifluoro-1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]ethanone?

The InChIKey is NOQRIUQYPRKTJF-NTMWWDETSA-N. The full InChI is InChI=1S/C33H39F3N6O5.C28H31F3N6O3.2H2S/c1-32(2,3)47-31(45)42-11-6-8-22(42)20-46-30-37-26-19-41(27-18-23(43)17-21-7-4-5-9-24(21)27)12-10-25(26)28(38-30)39-13-15-40(16-14-39)29(44)33(34,35)36;29-28(30,31)26(39)36-12-10-35(11-13-36)25-22-7-9-37(24-15-20(38)14-18-4-1-2-6-21(18)24)16-23(22)33-27(34-25)40-17-19-5-3-8-32-19;;/h4-5,7,9,17-18,22,43H,6,8,10-16,19-20H2,1-3H3;1-2,4,6,14-15,19,32,38H,3,5,7-13,16-17H2;2*1H2/t22-;19-;;/m00../s1.

What are the key properties of tert-butyl (2S)-2-[[7-(3-hydroxynaphthalen-1-yl)-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate;sulfane;2,2,2-trifluoro-1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]ethanone?

tert-butyl (2S)-2-[[7-(3-hydroxynaphthalen-1-yl)-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate;sulfane;2,2,2-trifluoro-1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]ethanone has a molecular weight of 1281.46 g/mol, XLogP of 8.35, 10 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[[7-(3-hydroxynaphthalen-1-yl)-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate;sulfane;2,2,2-trifluoro-1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 159840842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).