4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-methyl-6-(4-morpholin-4-ylanilino)pyrimidine-5-carboxamide

C25H24F2N6O3 — CID 122520969

IUPAC4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-methyl-6-(4-morpholin-4-ylanilino)pyrimidine-5-carboxamide
SMILESCNC(=O)c1c(Nc2ccc(N3CCOCC3)cc2)ncnc1Oc1cc(F)c2[nH]c(C)cc2c1F
InChIInChI=1S/C25H24F2N6O3/c1-14-11-17-21(27)19(12-18(26)22(17)31-14)36-25-20(24(34)28-2)23(29-13-30-25)32-15-3-5-16(6-4-15)33-7-9-35-10-8-33/h3-6,11-13,31H,7-10H2,1-2H3,(H,28,34)(H,29,30,32)
InChIKeyWZBHCSTUAHXQBG-UHFFFAOYSA-N
MW494.50 g/mol
LogP4.28
Rot. Bonds6

About 4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-methyl-6-(4-morpholin-4-ylanilino)pyrimidine-5-carboxamide

4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-methyl-6-(4-morpholin-4-ylanilino)pyrimidine-5-carboxamide (PubChem CID 122520969) has the molecular formula C25H24F2N6O3 and a molecular weight of 494.50 g/mol. Its IUPAC name is 4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-methyl-6-(4-morpholin-4-ylanilino)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-methyl-6-(4-morpholin-4-ylanilino)pyrimidine-5-carboxamide
PubChem CID122520969
Molecular FormulaC25H24F2N6O3
Molecular Weight494.50 g/mol
Exact Mass494.19
IUPAC Name4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-methyl-6-(4-morpholin-4-ylanilino)pyrimidine-5-carboxamide
SMILESCNC(=O)c1c(Nc2ccc(N3CCOCC3)cc2)ncnc1Oc1cc(F)c2[nH]c(C)cc2c1F
InChIInChI=1S/C25H24F2N6O3/c1-14-11-17-21(27)19(12-18(26)22(17)31-14)36-25-20(24(34)28-2)23(29-13-30-25)32-15-3-5-16(6-4-15)33-7-9-35-10-8-33/h3-6,11-13,31H,7-10H2,1-2H3,(H,28,34)(H,29,30,32)
InChIKeyWZBHCSTUAHXQBG-UHFFFAOYSA-N
XLogP4.28
TPSA104.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.50
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N,N-dimethyl-6-(3-morpholin-4-ylanilino)pyrimidine-5-carboxamide
CID 122520662
4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-ethyl-N-methyl-6-(3-morpholin-4-ylanilino)pyrimidine-5-carboxamide
CID 122521136
6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-5-fluoro-N-(3-morpholin-4-ylphenyl)pyrimidin-4-amine
CID 122521007
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
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
4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-methyl-6-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidine-5-carboxamide;4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-methyl-6-[4-(2-oxopropyl)anilino]pyrimidine-5-carboxamide;4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-methyl-6-[4-(piperazin-1-ylmethyl)anilino]pyrimidine-5-carboxamide
CID 157435905
[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
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-(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
4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N,N-dimethyl-6-(4-piperazin-1-ylanilino)pyrimidine-5-carboxamide
CID 122520593
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-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-5-yl]-morpholin-4-ylmethanone
CID 134573348

Frequently Asked Questions

What is the IUPAC name of 4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-methyl-6-(4-morpholin-4-ylanilino)pyrimidine-5-carboxamide?
The IUPAC name of 4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-methyl-6-(4-morpholin-4-ylanilino)pyrimidine-5-carboxamide (CID 122520969) is 4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-methyl-6-(4-morpholin-4-ylanilino)pyrimidine-5-carboxamide.
What is the SMILES notation for 4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-methyl-6-(4-morpholin-4-ylanilino)pyrimidine-5-carboxamide?
The canonical SMILES for 4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-methyl-6-(4-morpholin-4-ylanilino)pyrimidine-5-carboxamide is CNC(=O)c1c(Nc2ccc(N3CCOCC3)cc2)ncnc1Oc1cc(F)c2[nH]c(C)cc2c1F.
What is the InChIKey of 4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-methyl-6-(4-morpholin-4-ylanilino)pyrimidine-5-carboxamide?
The InChIKey is WZBHCSTUAHXQBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2N6O3/c1-14-11-17-21(27)19(12-18(26)22(17)31-14)36-25-20(24(34)28-2)23(29-13-30-25)32-15-3-5-16(6-4-15)33-7-9-35-10-8-33/h3-6,11-13,31H,7-10H2,1-2H3,(H,28,34)(H,29,30,32).
What are the key properties of 4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-methyl-6-(4-morpholin-4-ylanilino)pyrimidine-5-carboxamide?
4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-methyl-6-(4-morpholin-4-ylanilino)pyrimidine-5-carboxamide has a molecular weight of 494.50 g/mol, XLogP of 4.28, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-methyl-6-(4-morpholin-4-ylanilino)pyrimidine-5-carboxamide is sourced from PubChem (CID 122520969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).