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

C64H79F3N12O9 — CID 162038977

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

tert-butyl (2S)-2-[[7-(3-hydroxynaphthalen-1-yl)-4-piperazin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate;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 (PubChem CID 162038977) has the molecular formula C64H79F3N12O9 and a molecular weight of 1217.40 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[7-(3-hydroxynaphthalen-1-yl)-4-piperazin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate;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.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[[7-(3-hydroxynaphthalen-1-yl)-4-piperazin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate;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
• PubChem CID: 162038977
• Molecular Formula: C64H79F3N12O9
• Molecular Weight: 1217.40 g/mol
• Exact Mass: 1216.60
• IUPAC Name: tert-butyl (2S)-2-[[7-(3-hydroxynaphthalen-1-yl)-4-piperazin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate;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
• 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.CC(C)(C)OC(=O)N1CCC[C@H]1COc1nc2c(c(N3CCNCC3)n1)CCN(c1cc(O)cc3ccccc13)C2
• InChI: InChI=1S/C33H39F3N6O5.C31H40N6O4/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;1-31(2,3)41-30(39)37-13-6-8-22(37)20-40-29-33-26-19-36(27-18-23(38)17-21-7-4-5-9-24(21)27)14-10-25(26)28(34-29)35-15-11-32-12-16-35/h4-5,7,9,17-18,22,43H,6,8,10-16,19-20H2,1-3H3;4-5,7,9,17-18,22,32,38H,6,8,10-16,19-20H2,1-3H3/t2*22-/m00/s1
• InChIKey: YXACGITXXFBAKS-DKHSGRLGSA-N
• XLogP: 8.97
• TPSA: 214.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 10
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1217.40
LogP ≤ 5	8.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

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

The IUPAC name of tert-butyl (2S)-2-[[7-(3-hydroxynaphthalen-1-yl)-4-piperazin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate;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 (CID 162038977) is tert-butyl (2S)-2-[[7-(3-hydroxynaphthalen-1-yl)-4-piperazin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate;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.

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

The canonical SMILES for tert-butyl (2S)-2-[[7-(3-hydroxynaphthalen-1-yl)-4-piperazin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate;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 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.CC(C)(C)OC(=O)N1CCC[C@H]1COc1nc2c(c(N3CCNCC3)n1)CCN(c1cc(O)cc3ccccc13)C2.

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

The InChIKey is YXACGITXXFBAKS-DKHSGRLGSA-N. The full InChI is InChI=1S/C33H39F3N6O5.C31H40N6O4/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;1-31(2,3)41-30(39)37-13-6-8-22(37)20-40-29-33-26-19-36(27-18-23(38)17-21-7-4-5-9-24(21)27)14-10-25(26)28(34-29)35-15-11-32-12-16-35/h4-5,7,9,17-18,22,43H,6,8,10-16,19-20H2,1-3H3;4-5,7,9,17-18,22,32,38H,6,8,10-16,19-20H2,1-3H3/t2*22-/m00/s1.

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

tert-butyl (2S)-2-[[7-(3-hydroxynaphthalen-1-yl)-4-piperazin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate;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 has a molecular weight of 1217.40 g/mol, XLogP of 8.97, 10 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[[7-(3-hydroxynaphthalen-1-yl)-4-piperazin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate;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 is sourced from PubChem (CID 162038977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).