1-[4-[4-[[4-[[(3S,5S)-5-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]amino]piperidin-1-yl]methyl]piperidin-1-yl]-3-fluorophenyl]pyrimidine-2,4-dione

C52H61F3N10O5 — CID 171786188

About 1-[4-[4-[[4-[[(3S,5S)-5-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]amino]piperidin-1-yl]methyl]piperidin-1-yl]-3-fluorophenyl]pyrimidine-2,4-dione

1-[4-[4-[[4-[[(3S,5S)-5-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]amino]piperidin-1-yl]methyl]piperidin-1-yl]-3-fluorophenyl]pyrimidine-2,4-dione (PubChem CID 171786188) has the molecular formula C52H61F3N10O5 and a molecular weight of 963.12 g/mol. Its IUPAC name is 1-[4-[4-[[4-[[(3S,5S)-5-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]amino]piperidin-1-yl]methyl]piperidin-1-yl]-3-fluorophenyl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[4-[4-[[4-[[(3S,5S)-5-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]amino]piperidin-1-yl]methyl]piperidin-1-yl]-3-fluorophenyl]pyrimidine-2,4-dione
• PubChem CID: 171786188
• Molecular Formula: C52H61F3N10O5
• Molecular Weight: 963.12 g/mol
• Exact Mass: 962.48
• IUPAC Name: 1-[4-[4-[[4-[[(3S,5S)-5-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]amino]piperidin-1-yl]methyl]piperidin-1-yl]-3-fluorophenyl]pyrimidine-2,4-dione
• SMILES: CCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCC[C@@](C)(O)C5)nc(OC[C@@H]5C[C@H](NC6CCN(CC7CCN(c8ccc(-n9ccc(=O)[nH]c9=O)cc8F)CC7)CC6)CN5C)nc4c3F)c12
• InChI: InChI=1S/C52H61F3N10O5/c1-4-38-41(53)8-6-32-22-37(66)25-39(45(32)38)47-46(55)48-40(26-56-47)49(64-16-5-15-52(2,69)30-64)60-50(59-48)70-29-36-23-34(28-61(36)3)57-33-12-17-62(18-13-33)27-31-10-19-63(20-11-31)43-9-7-35(24-42(43)54)65-21-14-44(67)58-51(65)68/h6-9,14,21-22,24-26,31,33-34,36,57,66,69H,4-5,10-13,15-20,23,27-30H2,1-3H3,(H,58,67,68)/t34-,36-,52+/m0/s1
• InChIKey: LGVXRNYBKKRGEZ-LDUNXNONSA-N
• XLogP: 6.14
• TPSA: 168.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	963.12
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[4-[[(3S,5S)-5-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]amino]piperidin-1-yl]methyl]piperidin-1-yl]-3-fluorophenyl]pyrimidine-2,4-dione?

The IUPAC name of 1-[4-[4-[[4-[[(3S,5S)-5-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]amino]piperidin-1-yl]methyl]piperidin-1-yl]-3-fluorophenyl]pyrimidine-2,4-dione (CID 171786188) is 1-[4-[4-[[4-[[(3S,5S)-5-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]amino]piperidin-1-yl]methyl]piperidin-1-yl]-3-fluorophenyl]pyrimidine-2,4-dione.

What is the SMILES notation for 1-[4-[4-[[4-[[(3S,5S)-5-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]amino]piperidin-1-yl]methyl]piperidin-1-yl]-3-fluorophenyl]pyrimidine-2,4-dione?

The canonical SMILES for 1-[4-[4-[[4-[[(3S,5S)-5-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]amino]piperidin-1-yl]methyl]piperidin-1-yl]-3-fluorophenyl]pyrimidine-2,4-dione is CCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCC[C@@](C)(O)C5)nc(OC[C@@H]5C[C@H](NC6CCN(CC7CCN(c8ccc(-n9ccc(=O)[nH]c9=O)cc8F)CC7)CC6)CN5C)nc4c3F)c12.

What is the InChIKey of 1-[4-[4-[[4-[[(3S,5S)-5-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]amino]piperidin-1-yl]methyl]piperidin-1-yl]-3-fluorophenyl]pyrimidine-2,4-dione?

The InChIKey is LGVXRNYBKKRGEZ-LDUNXNONSA-N. The full InChI is InChI=1S/C52H61F3N10O5/c1-4-38-41(53)8-6-32-22-37(66)25-39(45(32)38)47-46(55)48-40(26-56-47)49(64-16-5-15-52(2,69)30-64)60-50(59-48)70-29-36-23-34(28-61(36)3)57-33-12-17-62(18-13-33)27-31-10-19-63(20-11-31)43-9-7-35(24-42(43)54)65-21-14-44(67)58-51(65)68/h6-9,14,21-22,24-26,31,33-34,36,57,66,69H,4-5,10-13,15-20,23,27-30H2,1-3H3,(H,58,67,68)/t34-,36-,52+/m0/s1.

What are the key properties of 1-[4-[4-[[4-[[(3S,5S)-5-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]amino]piperidin-1-yl]methyl]piperidin-1-yl]-3-fluorophenyl]pyrimidine-2,4-dione?

1-[4-[4-[[4-[[(3S,5S)-5-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]amino]piperidin-1-yl]methyl]piperidin-1-yl]-3-fluorophenyl]pyrimidine-2,4-dione has a molecular weight of 963.12 g/mol, XLogP of 6.14, 12 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[[4-[[(3S,5S)-5-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]amino]piperidin-1-yl]methyl]piperidin-1-yl]-3-fluorophenyl]pyrimidine-2,4-dione is sourced from PubChem (CID 171786188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).