cis-(1S,2R)-2-[[5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-methyl-6-oxopyrimidin-2-yl]amino]-N-[2-(dimethylamino)ethyl]cyclohexane-1-carboxamide

C33H39FN6O5 — CID 58751714

IUPACcis-(1S,2R)-2-[[5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-methyl-6-oxopyrimidin-2-yl]amino]-N-[2-(dimethylamino)ethyl]cyclohexane-1-carboxamide
SMILESCOc1cc2nccc(Oc3ccc(-c4cnc(N[C@@H]5CCCC[C@@H]5C(=O)NCCN(C)C)n(C)c4=O)cc3F)c2cc1OC
InChIInChI=1S/C33H39FN6O5/c1-39(2)15-14-36-31(41)21-8-6-7-9-25(21)38-33-37-19-23(32(42)40(33)3)20-10-11-28(24(34)16-20)45-27-12-13-35-26-18-30(44-5)29(43-4)17-22(26)27/h10-13,16-19,21,25H,6-9,14-15H2,1-5H3,(H,36,41)(H,37,38)/t21-,25+/m0/s1
InChIKeyKKSCQSUXMBJESR-SQJMNOBHSA-N
MW618.71 g/mol
LogP4.59
Rot. Bonds11

About cis-(1S,2R)-2-[[5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-methyl-6-oxopyrimidin-2-yl]amino]-N-[2-(dimethylamino)ethyl]cyclohexane-1-carboxamide

cis-(1S,2R)-2-[[5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-methyl-6-oxopyrimidin-2-yl]amino]-N-[2-(dimethylamino)ethyl]cyclohexane-1-carboxamide (PubChem CID 58751714) has the molecular formula C33H39FN6O5 and a molecular weight of 618.71 g/mol. Its IUPAC name is cis-(1S,2R)-2-[[5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-methyl-6-oxopyrimidin-2-yl]amino]-N-[2-(dimethylamino)ethyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2R)-2-[[5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-methyl-6-oxopyrimidin-2-yl]amino]-N-[2-(dimethylamino)ethyl]cyclohexane-1-carboxamide
PubChem CID58751714
Molecular FormulaC33H39FN6O5
Molecular Weight618.71 g/mol
Exact Mass618.30
IUPAC Namecis-(1S,2R)-2-[[5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-methyl-6-oxopyrimidin-2-yl]amino]-N-[2-(dimethylamino)ethyl]cyclohexane-1-carboxamide
SMILESCOc1cc2nccc(Oc3ccc(-c4cnc(N[C@@H]5CCCC[C@@H]5C(=O)NCCN(C)C)n(C)c4=O)cc3F)c2cc1OC
InChIInChI=1S/C33H39FN6O5/c1-39(2)15-14-36-31(41)21-8-6-7-9-25(21)38-33-37-19-23(32(42)40(33)3)20-10-11-28(24(34)16-20)45-27-12-13-35-26-18-30(44-5)29(43-4)17-22(26)27/h10-13,16-19,21,25H,6-9,14-15H2,1-5H3,(H,36,41)(H,37,38)/t21-,25+/m0/s1
InChIKeyKKSCQSUXMBJESR-SQJMNOBHSA-N
XLogP4.59
TPSA119.84 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.71
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze cis-(1S,2R)-2-[[5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-methyl-6-oxopyrimidin-2-yl]amino]-N-[2-(dimethylamino)ethyl]cyclohexane-1-carboxamide with MolForge

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Related Compounds

cis-(1S,2R)-2-[[5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-methyl-6-oxopyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)cyclohexane-1-carboxamide
CID 58751795
cis-(1S,2R)-2-[[5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-methyl-6-oxopyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)cyclohexane-1-carboxamide;ethane
CID 143237136
5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-2-(3-fluoroanilino)-3-methylpyrimidin-4-one
CID 11858025
5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-methyl-2-(N-methylanilino)pyrimidin-4-one
CID 11858193
5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-methyl-2-[N-(3-methylbutyl)anilino]pyrimidin-4-one
CID 11858285
5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-methyl-2-[(1R)-1-phenylethyl]pyrimidin-4-one
CID 11857352
5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-[(4-methylphenyl)methyl]pyrimidin-4-one
CID 58170215
3-cyclohexyl-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-ethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-carboxamide
CID 138752731
2-anilino-3-ethyl-5-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]pyrimidin-4-one
CID 24865972
4-(2-fluoro-4-pyrimidin-5-ylphenoxy)-6,7-dimethoxyquinoline
CID 141201268
5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-one
CID 24864876
[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoroanilino]-[(1R,2S)-2-[(4-fluorophenyl)carbamoyl]cyclohexyl]-oxoazanium
CID 178037540

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[[5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-methyl-6-oxopyrimidin-2-yl]amino]-N-[2-(dimethylamino)ethyl]cyclohexane-1-carboxamide?
The IUPAC name of cis-(1S,2R)-2-[[5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-methyl-6-oxopyrimidin-2-yl]amino]-N-[2-(dimethylamino)ethyl]cyclohexane-1-carboxamide (CID 58751714) is cis-(1S,2R)-2-[[5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-methyl-6-oxopyrimidin-2-yl]amino]-N-[2-(dimethylamino)ethyl]cyclohexane-1-carboxamide.
What is the SMILES notation for cis-(1S,2R)-2-[[5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-methyl-6-oxopyrimidin-2-yl]amino]-N-[2-(dimethylamino)ethyl]cyclohexane-1-carboxamide?
The canonical SMILES for cis-(1S,2R)-2-[[5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-methyl-6-oxopyrimidin-2-yl]amino]-N-[2-(dimethylamino)ethyl]cyclohexane-1-carboxamide is COc1cc2nccc(Oc3ccc(-c4cnc(N[C@@H]5CCCC[C@@H]5C(=O)NCCN(C)C)n(C)c4=O)cc3F)c2cc1OC.
What is the InChIKey of cis-(1S,2R)-2-[[5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-methyl-6-oxopyrimidin-2-yl]amino]-N-[2-(dimethylamino)ethyl]cyclohexane-1-carboxamide?
The InChIKey is KKSCQSUXMBJESR-SQJMNOBHSA-N. The full InChI is InChI=1S/C33H39FN6O5/c1-39(2)15-14-36-31(41)21-8-6-7-9-25(21)38-33-37-19-23(32(42)40(33)3)20-10-11-28(24(34)16-20)45-27-12-13-35-26-18-30(44-5)29(43-4)17-22(26)27/h10-13,16-19,21,25H,6-9,14-15H2,1-5H3,(H,36,41)(H,37,38)/t21-,25+/m0/s1.
What are the key properties of cis-(1S,2R)-2-[[5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-methyl-6-oxopyrimidin-2-yl]amino]-N-[2-(dimethylamino)ethyl]cyclohexane-1-carboxamide?
cis-(1S,2R)-2-[[5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-methyl-6-oxopyrimidin-2-yl]amino]-N-[2-(dimethylamino)ethyl]cyclohexane-1-carboxamide has a molecular weight of 618.71 g/mol, XLogP of 4.59, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[[5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-methyl-6-oxopyrimidin-2-yl]amino]-N-[2-(dimethylamino)ethyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 58751714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).