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

C35H41FN6O5 — CID 58751795

IUPACcis-(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
SMILESCOc1cc2nccc(Oc3ccc(-c4cnc(N[C@@H]5CCCC[C@@H]5C(=O)NCCN5CCCC5)n(C)c4=O)cc3F)c2cc1OC
InChIInChI=1S/C35H41FN6O5/c1-41-34(44)25(21-39-35(41)40-27-9-5-4-8-23(27)33(43)38-14-17-42-15-6-7-16-42)22-10-11-30(26(36)18-22)47-29-12-13-37-28-20-32(46-3)31(45-2)19-24(28)29/h10-13,18-21,23,27H,4-9,14-17H2,1-3H3,(H,38,43)(H,39,40)/t23-,27+/m0/s1
InChIKeyRFUFYHYVCJXFDF-WNCULLNHSA-N
MW644.75 g/mol
LogP5.13
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-pyrrolidin-1-ylethyl)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-pyrrolidin-1-ylethyl)cyclohexane-1-carboxamide (PubChem CID 58751795) has the molecular formula C35H41FN6O5 and a molecular weight of 644.75 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-pyrrolidin-1-ylethyl)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-pyrrolidin-1-ylethyl)cyclohexane-1-carboxamide
PubChem CID58751795
Molecular FormulaC35H41FN6O5
Molecular Weight644.75 g/mol
Exact Mass644.31
IUPAC Namecis-(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
SMILESCOc1cc2nccc(Oc3ccc(-c4cnc(N[C@@H]5CCCC[C@@H]5C(=O)NCCN5CCCC5)n(C)c4=O)cc3F)c2cc1OC
InChIInChI=1S/C35H41FN6O5/c1-41-34(44)25(21-39-35(41)40-27-9-5-4-8-23(27)33(43)38-14-17-42-15-6-7-16-42)22-10-11-30(26(36)18-22)47-29-12-13-37-28-20-32(46-3)31(45-2)19-24(28)29/h10-13,18-21,23,27H,4-9,14-17H2,1-3H3,(H,38,43)(H,39,40)/t23-,27+/m0/s1
InChIKeyRFUFYHYVCJXFDF-WNCULLNHSA-N
XLogP5.13
TPSA119.84 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.75
LogP ≤ 55.13
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-pyrrolidin-1-ylethyl)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;ethane
CID 143237136
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
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-[(1R)-1-phenylethyl]pyrimidin-4-one
CID 11857352
5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-methyl-2-[N-(3-methylbutyl)anilino]pyrimidin-4-one
CID 11858285
2-anilino-3-ethyl-5-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]pyrimidin-4-one
CID 24865972
N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]formamide
CID 130443825
5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-[(4-methylphenyl)methyl]pyrimidin-4-one
CID 58170215
N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]acetamide
CID 162650256
N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-(2-methylphenyl)pyridine-2-carboxamide
CID 73355490
2-[4-[[4-(2-fluoro-4-methylphenoxy)-6-methoxyquinolin-7-yl]oxymethyl]piperidin-1-yl]-N-methylacetamide
CID 142291674

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-pyrrolidin-1-ylethyl)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-pyrrolidin-1-ylethyl)cyclohexane-1-carboxamide (CID 58751795) is 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.
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-pyrrolidin-1-ylethyl)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-pyrrolidin-1-ylethyl)cyclohexane-1-carboxamide is COc1cc2nccc(Oc3ccc(-c4cnc(N[C@@H]5CCCC[C@@H]5C(=O)NCCN5CCCC5)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-pyrrolidin-1-ylethyl)cyclohexane-1-carboxamide?
The InChIKey is RFUFYHYVCJXFDF-WNCULLNHSA-N. The full InChI is InChI=1S/C35H41FN6O5/c1-41-34(44)25(21-39-35(41)40-27-9-5-4-8-23(27)33(43)38-14-17-42-15-6-7-16-42)22-10-11-30(26(36)18-22)47-29-12-13-37-28-20-32(46-3)31(45-2)19-24(28)29/h10-13,18-21,23,27H,4-9,14-17H2,1-3H3,(H,38,43)(H,39,40)/t23-,27+/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-pyrrolidin-1-ylethyl)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-pyrrolidin-1-ylethyl)cyclohexane-1-carboxamide has a molecular weight of 644.75 g/mol, XLogP of 5.13, 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-pyrrolidin-1-ylethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 58751795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).