1-[4-[4-[6-[2-[4-[2-[3-[4-[5-(aminomethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]piperazin-1-yl]pyrimidine-5-carbonyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperazin-1-yl]-3-(trifluoromethyl)phenyl]-8-(6-methoxy-3-pyridinyl)-3-methylimidazo[4,5-c]quinolin-2-one

C58H63F3N18O5 — CID 153276542

IUPAC1-[4-[4-[6-[2-[4-[2-[3-[4-[5-(aminomethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]piperazin-1-yl]pyrimidine-5-carbonyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperazin-1-yl]-3-(trifluoromethyl)phenyl]-8-(6-methoxy-3-pyridinyl)-3-methylimidazo[4,5-c]quinolin-2-one
SMILESCOc1ccc(-c2ccc3ncc4c(c3c2)n(-c2ccc(N3CCN(c5ncc6c(n5)CCN(C(=O)c5cnc(N7CCN(CCOCCC(=O)N8CCN(c9ncc(CN)cn9)CC8)CC7)nc5)C6)CC3)c(C(F)(F)F)c2)c(=O)n4C)cn1
InChIInChI=1S/C58H63F3N18O5/c1-71-49-36-63-47-6-3-39(40-4-8-50(83-2)64-32-40)27-44(47)52(49)79(57(71)82)43-5-7-48(45(28-43)58(59,60)61)73-16-20-77(21-17-73)56-69-35-42-37-78(11-9-46(42)70-56)53(81)41-33-67-55(68-34-41)75-14-12-72(13-15-75)24-26-84-25-10-51(80)74-18-22-76(23-19-74)54-65-30-38(29-62)31-66-54/h3-8,27-28,30-36H,9-26,29,37,62H2,1-2H3
InChIKeyXIZWHIZDOYSLBY-UHFFFAOYSA-N
MW1149.26 g/mol
LogP4.20
Rot. Bonds15

About 1-[4-[4-[6-[2-[4-[2-[3-[4-[5-(aminomethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]piperazin-1-yl]pyrimidine-5-carbonyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperazin-1-yl]-3-(trifluoromethyl)phenyl]-8-(6-methoxy-3-pyridinyl)-3-methylimidazo[4,5-c]quinolin-2-one

1-[4-[4-[6-[2-[4-[2-[3-[4-[5-(aminomethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]piperazin-1-yl]pyrimidine-5-carbonyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperazin-1-yl]-3-(trifluoromethyl)phenyl]-8-(6-methoxy-3-pyridinyl)-3-methylimidazo[4,5-c]quinolin-2-one (PubChem CID 153276542) has the molecular formula C58H63F3N18O5 and a molecular weight of 1149.26 g/mol. Its IUPAC name is 1-[4-[4-[6-[2-[4-[2-[3-[4-[5-(aminomethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]piperazin-1-yl]pyrimidine-5-carbonyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperazin-1-yl]-3-(trifluoromethyl)phenyl]-8-(6-methoxy-3-pyridinyl)-3-methylimidazo[4,5-c]quinolin-2-one.

Molecular Properties

Compound Name1-[4-[4-[6-[2-[4-[2-[3-[4-[5-(aminomethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]piperazin-1-yl]pyrimidine-5-carbonyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperazin-1-yl]-3-(trifluoromethyl)phenyl]-8-(6-methoxy-3-pyridinyl)-3-methylimidazo[4,5-c]quinolin-2-one
PubChem CID153276542
Molecular FormulaC58H63F3N18O5
Molecular Weight1149.26 g/mol
Exact Mass1148.52
IUPAC Name1-[4-[4-[6-[2-[4-[2-[3-[4-[5-(aminomethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]piperazin-1-yl]pyrimidine-5-carbonyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperazin-1-yl]-3-(trifluoromethyl)phenyl]-8-(6-methoxy-3-pyridinyl)-3-methylimidazo[4,5-c]quinolin-2-one
SMILESCOc1ccc(-c2ccc3ncc4c(c3c2)n(-c2ccc(N3CCN(c5ncc6c(n5)CCN(C(=O)c5cnc(N7CCN(CCOCCC(=O)N8CCN(c9ncc(CN)cn9)CC8)CC7)nc5)C6)CC3)c(C(F)(F)F)c2)c(=O)n4C)cn1
InChIInChI=1S/C58H63F3N18O5/c1-71-49-36-63-47-6-3-39(40-4-8-50(83-2)64-32-40)27-44(47)52(49)79(57(71)82)43-5-7-48(45(28-43)58(59,60)61)73-16-20-77(21-17-73)56-69-35-42-37-78(11-9-46(42)70-56)53(81)41-33-67-55(68-34-41)75-14-12-72(13-15-75)24-26-84-25-10-51(80)74-18-22-76(23-19-74)54-65-30-38(29-62)31-66-54/h3-8,27-28,30-36H,9-26,29,37,62H2,1-2H3
InChIKeyXIZWHIZDOYSLBY-UHFFFAOYSA-N
XLogP4.20
TPSA231.35 Ų
H-Bond Donors1
H-Bond Acceptors21
Rotatable Bonds15
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001149.26
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze 1-[4-[4-[6-[2-[4-[2-[3-[4-[5-(aminomethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]piperazin-1-yl]pyrimidine-5-carbonyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperazin-1-yl]-3-(trifluoromethyl)phenyl]-8-(6-methoxy-3-pyridinyl)-3-methylimidazo[4,5-c]quinolin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[6-[2-[4-[2-[3-[4-[5-(aminomethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]piperazin-1-yl]pyrimidine-5-carbonyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperazin-1-yl]-3-(trifluoromethyl)phenyl]-8-(6-methoxy-3-pyridinyl)-3-methylimidazo[4,5-c]quinolin-2-one?
The IUPAC name of 1-[4-[4-[6-[2-[4-[2-[3-[4-[5-(aminomethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]piperazin-1-yl]pyrimidine-5-carbonyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperazin-1-yl]-3-(trifluoromethyl)phenyl]-8-(6-methoxy-3-pyridinyl)-3-methylimidazo[4,5-c]quinolin-2-one (CID 153276542) is 1-[4-[4-[6-[2-[4-[2-[3-[4-[5-(aminomethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]piperazin-1-yl]pyrimidine-5-carbonyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperazin-1-yl]-3-(trifluoromethyl)phenyl]-8-(6-methoxy-3-pyridinyl)-3-methylimidazo[4,5-c]quinolin-2-one.
What is the SMILES notation for 1-[4-[4-[6-[2-[4-[2-[3-[4-[5-(aminomethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]piperazin-1-yl]pyrimidine-5-carbonyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperazin-1-yl]-3-(trifluoromethyl)phenyl]-8-(6-methoxy-3-pyridinyl)-3-methylimidazo[4,5-c]quinolin-2-one?
The canonical SMILES for 1-[4-[4-[6-[2-[4-[2-[3-[4-[5-(aminomethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]piperazin-1-yl]pyrimidine-5-carbonyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperazin-1-yl]-3-(trifluoromethyl)phenyl]-8-(6-methoxy-3-pyridinyl)-3-methylimidazo[4,5-c]quinolin-2-one is COc1ccc(-c2ccc3ncc4c(c3c2)n(-c2ccc(N3CCN(c5ncc6c(n5)CCN(C(=O)c5cnc(N7CCN(CCOCCC(=O)N8CCN(c9ncc(CN)cn9)CC8)CC7)nc5)C6)CC3)c(C(F)(F)F)c2)c(=O)n4C)cn1.
What is the InChIKey of 1-[4-[4-[6-[2-[4-[2-[3-[4-[5-(aminomethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]piperazin-1-yl]pyrimidine-5-carbonyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperazin-1-yl]-3-(trifluoromethyl)phenyl]-8-(6-methoxy-3-pyridinyl)-3-methylimidazo[4,5-c]quinolin-2-one?
The InChIKey is XIZWHIZDOYSLBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H63F3N18O5/c1-71-49-36-63-47-6-3-39(40-4-8-50(83-2)64-32-40)27-44(47)52(49)79(57(71)82)43-5-7-48(45(28-43)58(59,60)61)73-16-20-77(21-17-73)56-69-35-42-37-78(11-9-46(42)70-56)53(81)41-33-67-55(68-34-41)75-14-12-72(13-15-75)24-26-84-25-10-51(80)74-18-22-76(23-19-74)54-65-30-38(29-62)31-66-54/h3-8,27-28,30-36H,9-26,29,37,62H2,1-2H3.
What are the key properties of 1-[4-[4-[6-[2-[4-[2-[3-[4-[5-(aminomethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]piperazin-1-yl]pyrimidine-5-carbonyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperazin-1-yl]-3-(trifluoromethyl)phenyl]-8-(6-methoxy-3-pyridinyl)-3-methylimidazo[4,5-c]quinolin-2-one?
1-[4-[4-[6-[2-[4-[2-[3-[4-[5-(aminomethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]piperazin-1-yl]pyrimidine-5-carbonyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperazin-1-yl]-3-(trifluoromethyl)phenyl]-8-(6-methoxy-3-pyridinyl)-3-methylimidazo[4,5-c]quinolin-2-one has a molecular weight of 1149.26 g/mol, XLogP of 4.20, 15 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[6-[2-[4-[2-[3-[4-[5-(aminomethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]piperazin-1-yl]pyrimidine-5-carbonyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperazin-1-yl]-3-(trifluoromethyl)phenyl]-8-(6-methoxy-3-pyridinyl)-3-methylimidazo[4,5-c]quinolin-2-one is sourced from PubChem (CID 153276542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).