1-N'-(4-fluorophenyl)-1-N-[4-[2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide

C32H31FN6O4 — CID 164620662

IUPAC1-N'-(4-fluorophenyl)-1-N-[4-[2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide
SMILESO=C(Nc1ccc(F)cc1)C1(C(=O)Nc2ccc(Oc3ccnc(Nc4cccc(CN5CCOCC5)c4)n3)cc2)CC1
InChIInChI=1S/C32H31FN6O4/c33-23-4-6-24(7-5-23)35-29(40)32(13-14-32)30(41)36-25-8-10-27(11-9-25)43-28-12-15-34-31(38-28)37-26-3-1-2-22(20-26)21-39-16-18-42-19-17-39/h1-12,15,20H,13-14,16-19,21H2,(H,35,40)(H,36,41)(H,34,37,38)
InChIKeyMKOIMJPCFQKTIB-UHFFFAOYSA-N
MW582.64 g/mol
LogP5.34
Rot. Bonds10

About 1-N'-(4-fluorophenyl)-1-N-[4-[2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide

1-N'-(4-fluorophenyl)-1-N-[4-[2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide (PubChem CID 164620662) has the molecular formula C32H31FN6O4 and a molecular weight of 582.64 g/mol. Its IUPAC name is 1-N'-(4-fluorophenyl)-1-N-[4-[2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N'-(4-fluorophenyl)-1-N-[4-[2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide
PubChem CID164620662
Molecular FormulaC32H31FN6O4
Molecular Weight582.64 g/mol
Exact Mass582.24
IUPAC Name1-N'-(4-fluorophenyl)-1-N-[4-[2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide
SMILESO=C(Nc1ccc(F)cc1)C1(C(=O)Nc2ccc(Oc3ccnc(Nc4cccc(CN5CCOCC5)c4)n3)cc2)CC1
InChIInChI=1S/C32H31FN6O4/c33-23-4-6-24(7-5-23)35-29(40)32(13-14-32)30(41)36-25-8-10-27(11-9-25)43-28-12-15-34-31(38-28)37-26-3-1-2-22(20-26)21-39-16-18-42-19-17-39/h1-12,15,20H,13-14,16-19,21H2,(H,35,40)(H,36,41)(H,34,37,38)
InChIKeyMKOIMJPCFQKTIB-UHFFFAOYSA-N
XLogP5.34
TPSA117.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.64
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-N'-[4-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]-1-N-[4-(trifluoromethyl)phenyl]cyclopropane-1,1-dicarboxamide
CID 90644943
1-N'-[3-fluoro-4-[2-(3-methoxyanilino)pyrimidin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 90644959
1-N'-[3-fluoro-4-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 90644955
1-N-[4-(6,7-dimethylquinolin-4-yl)oxyphenyl]-1-N'-[3-(piperidin-1-ylmethyl)phenyl]cyclopropane-1,1-dicarboxamide
CID 90004898
4-[[4-(4-fluorophenyl)-5-methylsulfanylpyrimidin-2-yl]amino]-N-[3-(morpholin-4-ylmethyl)phenyl]benzamide
CID 134541765
1-(4-fluorophenoxy)-N-[4-[4-(morpholin-4-ylmethyl)phenyl]phenyl]cyclopropane-1-carboxamide
CID 164531856
N-methyl-4-[[3-[[4-[[2-methyl-3-(methylcarbamoyl)-1-benzofuran-6-yl]oxy]pyrimidin-2-yl]amino]phenyl]methyl]piperazine-1-carboxamide
CID 46182417
4-(4-fluorophenoxy)-N-(4-pyrrolidin-1-ylphenyl)pyrimidin-2-amine
CID 56575580
4-[(4-fluorophenoxy)methyl]-N-[3-(morpholin-4-ylmethyl)phenyl]thiophene-2-carboxamide
CID 19469497
4-(4-fluorophenoxy)-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]pyrimidin-2-amine
CID 56575792
1-[[3-(morpholin-4-ylmethyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid;2,2,2-trifluoroacetic acid
CID 167914916
N-[3-(morpholin-4-ylmethyl)phenyl]-5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carboxamide
CID 19461431

Frequently Asked Questions

What is the IUPAC name of 1-N'-(4-fluorophenyl)-1-N-[4-[2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide?
The IUPAC name of 1-N'-(4-fluorophenyl)-1-N-[4-[2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide (CID 164620662) is 1-N'-(4-fluorophenyl)-1-N-[4-[2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide.
What is the SMILES notation for 1-N'-(4-fluorophenyl)-1-N-[4-[2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide?
The canonical SMILES for 1-N'-(4-fluorophenyl)-1-N-[4-[2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide is O=C(Nc1ccc(F)cc1)C1(C(=O)Nc2ccc(Oc3ccnc(Nc4cccc(CN5CCOCC5)c4)n3)cc2)CC1.
What is the InChIKey of 1-N'-(4-fluorophenyl)-1-N-[4-[2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide?
The InChIKey is MKOIMJPCFQKTIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31FN6O4/c33-23-4-6-24(7-5-23)35-29(40)32(13-14-32)30(41)36-25-8-10-27(11-9-25)43-28-12-15-34-31(38-28)37-26-3-1-2-22(20-26)21-39-16-18-42-19-17-39/h1-12,15,20H,13-14,16-19,21H2,(H,35,40)(H,36,41)(H,34,37,38).
What are the key properties of 1-N'-(4-fluorophenyl)-1-N-[4-[2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide?
1-N'-(4-fluorophenyl)-1-N-[4-[2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide has a molecular weight of 582.64 g/mol, XLogP of 5.34, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-(4-fluorophenyl)-1-N-[4-[2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 164620662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).