4-[4-(4-acetylpiperazin-1-yl)anilino]-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidine-5-carbonitrile;(2Z,3E)-2,3-bis(1-fluoroethylidene)-5-methyl-1H-pyrrole;N-methylacetamide

C38H41F4N9O3 — CID 145145247

IUPAC4-[4-(4-acetylpiperazin-1-yl)anilino]-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidine-5-carbonitrile;(2Z,3E)-2,3-bis(1-fluoroethylidene)-5-methyl-1H-pyrrole;N-methylacetamide
SMILESC/C(F)=c1/[nH]c(C)c/c1=C(/C)F.CC(=O)N1CCN(c2ccc(Nc3ncnc(Oc4cc(F)c5[nH]c(C)cc5c4F)c3C#N)cc2)CC1.CNC(C)=O
InChIInChI=1S/C26H23F2N7O2.C9H11F2N.C3H7NO/c1-15-11-19-23(28)22(12-21(27)24(19)32-15)37-26-20(13-29)25(30-14-31-26)33-17-3-5-18(6-4-17)35-9-7-34(8-10-35)16(2)36;1-5-4-8(6(2)10)9(12-5)7(3)11;1-3(5)4-2/h3-6,11-12,14,32H,7-10H2,1-2H3,(H,30,31,33);4,12H,1-3H3;1-2H3,(H,4,5)/b;8-6+,9-7-;
InChIKeySEJAJPWRIWHVJI-GMOBTNGKSA-N
MW747.80 g/mol
LogP5.89
Rot. Bonds5

About 4-[4-(4-acetylpiperazin-1-yl)anilino]-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidine-5-carbonitrile;(2Z,3E)-2,3-bis(1-fluoroethylidene)-5-methyl-1H-pyrrole;N-methylacetamide

4-[4-(4-acetylpiperazin-1-yl)anilino]-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidine-5-carbonitrile;(2Z,3E)-2,3-bis(1-fluoroethylidene)-5-methyl-1H-pyrrole;N-methylacetamide (PubChem CID 145145247) has the molecular formula C38H41F4N9O3 and a molecular weight of 747.80 g/mol. Its IUPAC name is 4-[4-(4-acetylpiperazin-1-yl)anilino]-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidine-5-carbonitrile;(2Z,3E)-2,3-bis(1-fluoroethylidene)-5-methyl-1H-pyrrole;N-methylacetamide.

Molecular Properties

Compound Name4-[4-(4-acetylpiperazin-1-yl)anilino]-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidine-5-carbonitrile;(2Z,3E)-2,3-bis(1-fluoroethylidene)-5-methyl-1H-pyrrole;N-methylacetamide
PubChem CID145145247
Molecular FormulaC38H41F4N9O3
Molecular Weight747.80 g/mol
Exact Mass747.33
IUPAC Name4-[4-(4-acetylpiperazin-1-yl)anilino]-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidine-5-carbonitrile;(2Z,3E)-2,3-bis(1-fluoroethylidene)-5-methyl-1H-pyrrole;N-methylacetamide
SMILESC/C(F)=c1/[nH]c(C)c/c1=C(/C)F.CC(=O)N1CCN(c2ccc(Nc3ncnc(Oc4cc(F)c5[nH]c(C)cc5c4F)c3C#N)cc2)CC1.CNC(C)=O
InChIInChI=1S/C26H23F2N7O2.C9H11F2N.C3H7NO/c1-15-11-19-23(28)22(12-21(27)24(19)32-15)37-26-20(13-29)25(30-14-31-26)33-17-3-5-18(6-4-17)35-9-7-34(8-10-35)16(2)36;1-5-4-8(6(2)10)9(12-5)7(3)11;1-3(5)4-2/h3-6,11-12,14,32H,7-10H2,1-2H3,(H,30,31,33);4,12H,1-3H3;1-2H3,(H,4,5)/b;8-6+,9-7-;
InChIKeySEJAJPWRIWHVJI-GMOBTNGKSA-N
XLogP5.89
TPSA155.06 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.80
LogP ≤ 55.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[4-(4-acetylpiperazin-1-yl)anilino]-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidine-5-carbonitrile;(2Z,3E)-2,3-bis(1-fluoroethylidene)-5-methyl-1H-pyrrole;N-methylacetamide with MolForge

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Related Compounds

4-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidine-5-carbonitrile
CID 122519507
4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(piperazin-1-ylmethyl)anilino]pyrimidine-5-carbonitrile
CID 122520944
4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-methyl-6-(4-morpholin-4-ylanilino)pyrimidine-5-carboxamide
CID 122520969
5-(difluoromethyl)-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-4-amine
CID 122520742
5-(difluoromethyl)-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-[4-(4-ethylpiperazin-1-yl)phenyl]pyrimidin-4-amine
CID 122520682
4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-ethyl-N-methyl-6-(4-piperazin-1-ylanilino)pyrimidine-5-carboxamide
CID 122521124
4-(1-acetyl-4-fluoro-2-methylindol-5-yl)oxy-6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carbonitrile
CID 122520868
[4-[[5-(azetidine-1-carbonyl)-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 122521078
4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(1-oxo-1,2-thiazolidin-2-yl)anilino]pyrimidine-5-carbonitrile
CID 138613851
6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-5-fluoro-N-(3-morpholin-4-ylphenyl)pyrimidin-4-amine
CID 122521007
azetidin-1-yl-[4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-[(4-ethylpiperazin-1-yl)methyl]anilino]pyrimidin-5-yl]methanone
CID 134573411
azetidin-1-yl-[4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]methanone
CID 122521119

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-acetylpiperazin-1-yl)anilino]-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidine-5-carbonitrile;(2Z,3E)-2,3-bis(1-fluoroethylidene)-5-methyl-1H-pyrrole;N-methylacetamide?
The IUPAC name of 4-[4-(4-acetylpiperazin-1-yl)anilino]-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidine-5-carbonitrile;(2Z,3E)-2,3-bis(1-fluoroethylidene)-5-methyl-1H-pyrrole;N-methylacetamide (CID 145145247) is 4-[4-(4-acetylpiperazin-1-yl)anilino]-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidine-5-carbonitrile;(2Z,3E)-2,3-bis(1-fluoroethylidene)-5-methyl-1H-pyrrole;N-methylacetamide.
What is the SMILES notation for 4-[4-(4-acetylpiperazin-1-yl)anilino]-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidine-5-carbonitrile;(2Z,3E)-2,3-bis(1-fluoroethylidene)-5-methyl-1H-pyrrole;N-methylacetamide?
The canonical SMILES for 4-[4-(4-acetylpiperazin-1-yl)anilino]-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidine-5-carbonitrile;(2Z,3E)-2,3-bis(1-fluoroethylidene)-5-methyl-1H-pyrrole;N-methylacetamide is C/C(F)=c1/[nH]c(C)c/c1=C(/C)F.CC(=O)N1CCN(c2ccc(Nc3ncnc(Oc4cc(F)c5[nH]c(C)cc5c4F)c3C#N)cc2)CC1.CNC(C)=O.
What is the InChIKey of 4-[4-(4-acetylpiperazin-1-yl)anilino]-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidine-5-carbonitrile;(2Z,3E)-2,3-bis(1-fluoroethylidene)-5-methyl-1H-pyrrole;N-methylacetamide?
The InChIKey is SEJAJPWRIWHVJI-GMOBTNGKSA-N. The full InChI is InChI=1S/C26H23F2N7O2.C9H11F2N.C3H7NO/c1-15-11-19-23(28)22(12-21(27)24(19)32-15)37-26-20(13-29)25(30-14-31-26)33-17-3-5-18(6-4-17)35-9-7-34(8-10-35)16(2)36;1-5-4-8(6(2)10)9(12-5)7(3)11;1-3(5)4-2/h3-6,11-12,14,32H,7-10H2,1-2H3,(H,30,31,33);4,12H,1-3H3;1-2H3,(H,4,5)/b;8-6+,9-7-;.
What are the key properties of 4-[4-(4-acetylpiperazin-1-yl)anilino]-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidine-5-carbonitrile;(2Z,3E)-2,3-bis(1-fluoroethylidene)-5-methyl-1H-pyrrole;N-methylacetamide?
4-[4-(4-acetylpiperazin-1-yl)anilino]-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidine-5-carbonitrile;(2Z,3E)-2,3-bis(1-fluoroethylidene)-5-methyl-1H-pyrrole;N-methylacetamide has a molecular weight of 747.80 g/mol, XLogP of 5.89, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-acetylpiperazin-1-yl)anilino]-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidine-5-carbonitrile;(2Z,3E)-2,3-bis(1-fluoroethylidene)-5-methyl-1H-pyrrole;N-methylacetamide is sourced from PubChem (CID 145145247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).