4-[4-[[4-[[(3R,5S)-5-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]methyl]piperazin-1-yl]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide

C55H63FN12O5 — CID 176552493

About 4-[4-[[4-[[(3R,5S)-5-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]methyl]piperazin-1-yl]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide

4-[4-[[4-[[(3R,5S)-5-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]methyl]piperazin-1-yl]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide (PubChem CID 176552493) has the molecular formula C55H63FN12O5 and a molecular weight of 991.19 g/mol. Its IUPAC name is 4-[4-[[4-[[(3R,5S)-5-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]methyl]piperazin-1-yl]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide.

Molecular Properties

• Compound Name: 4-[4-[[4-[[(3R,5S)-5-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]methyl]piperazin-1-yl]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide
• PubChem CID: 176552493
• Molecular Formula: C55H63FN12O5
• Molecular Weight: 991.19 g/mol
• Exact Mass: 990.50
• IUPAC Name: 4-[4-[[4-[[(3R,5S)-5-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]methyl]piperazin-1-yl]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide
• SMILES: CCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(CN2CCN(C[C@H]3C[C@@H](COc4nc(N5CC6CCC(C5)N6)c5cnc(-c6cc(O)cc7ccccc67)c(F)c5n4)N(C)C3)CC2)cc1
• InChI: InChI=1S/C55H63FN12O5/c1-5-57-54(72)53-63-62-52(44-23-42(32(2)3)46(70)24-47(44)71)68(53)38-14-10-33(11-15-38)27-65-16-18-66(19-17-65)28-34-20-39(64(4)26-34)31-73-55-60-50-45(51(61-55)67-29-36-12-13-37(30-67)59-36)25-58-49(48(50)56)43-22-40(69)21-35-8-6-7-9-41(35)43/h6-11,14-15,21-25,32,34,36-37,39,59,69-71H,5,12-13,16-20,26-31H2,1-4H3,(H,57,72)/t34-,36?,37?,39-/m0/s1
• InChIKey: ZCBUIUUKLIYEMD-CLGWIZEMSA-N
• XLogP: 6.68
• TPSA: 193.39 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	991.19
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-[[(3R,5S)-5-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]methyl]piperazin-1-yl]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide?

The IUPAC name of 4-[4-[[4-[[(3R,5S)-5-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]methyl]piperazin-1-yl]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide (CID 176552493) is 4-[4-[[4-[[(3R,5S)-5-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]methyl]piperazin-1-yl]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide.

What is the SMILES notation for 4-[4-[[4-[[(3R,5S)-5-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]methyl]piperazin-1-yl]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide?

The canonical SMILES for 4-[4-[[4-[[(3R,5S)-5-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]methyl]piperazin-1-yl]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide is CCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(CN2CCN(C[C@H]3C[C@@H](COc4nc(N5CC6CCC(C5)N6)c5cnc(-c6cc(O)cc7ccccc67)c(F)c5n4)N(C)C3)CC2)cc1.

What is the InChIKey of 4-[4-[[4-[[(3R,5S)-5-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]methyl]piperazin-1-yl]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide?

The InChIKey is ZCBUIUUKLIYEMD-CLGWIZEMSA-N. The full InChI is InChI=1S/C55H63FN12O5/c1-5-57-54(72)53-63-62-52(44-23-42(32(2)3)46(70)24-47(44)71)68(53)38-14-10-33(11-15-38)27-65-16-18-66(19-17-65)28-34-20-39(64(4)26-34)31-73-55-60-50-45(51(61-55)67-29-36-12-13-37(30-67)59-36)25-58-49(48(50)56)43-22-40(69)21-35-8-6-7-9-41(35)43/h6-11,14-15,21-25,32,34,36-37,39,59,69-71H,5,12-13,16-20,26-31H2,1-4H3,(H,57,72)/t34-,36?,37?,39-/m0/s1.

What are the key properties of 4-[4-[[4-[[(3R,5S)-5-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]methyl]piperazin-1-yl]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide?

4-[4-[[4-[[(3R,5S)-5-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]methyl]piperazin-1-yl]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide has a molecular weight of 991.19 g/mol, XLogP of 6.68, 14 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[4-[[(3R,5S)-5-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]methyl]piperazin-1-yl]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 176552493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).