6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-5-fluoro-N-(3-morpholin-4-ylphenyl)pyrimidin-4-amine

C23H20F3N5O2 — CID 122521007

IUPAC6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-5-fluoro-N-(3-morpholin-4-ylphenyl)pyrimidin-4-amine
SMILESCc1cc2c(F)c(Oc3ncnc(Nc4cccc(N5CCOCC5)c4)c3F)cc(F)c2[nH]1
InChIInChI=1S/C23H20F3N5O2/c1-13-9-16-19(25)18(11-17(24)21(16)29-13)33-23-20(26)22(27-12-28-23)30-14-3-2-4-15(10-14)31-5-7-32-8-6-31/h2-4,9-12,29H,5-8H2,1H3,(H,27,28,30)
InChIKeyIIALXDPNMYUKIL-UHFFFAOYSA-N
MW455.44 g/mol
LogP5.06
Rot. Bonds5

About 6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-5-fluoro-N-(3-morpholin-4-ylphenyl)pyrimidin-4-amine

6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-5-fluoro-N-(3-morpholin-4-ylphenyl)pyrimidin-4-amine (PubChem CID 122521007) has the molecular formula C23H20F3N5O2 and a molecular weight of 455.44 g/mol. Its IUPAC name is 6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-5-fluoro-N-(3-morpholin-4-ylphenyl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-5-fluoro-N-(3-morpholin-4-ylphenyl)pyrimidin-4-amine
PubChem CID122521007
Molecular FormulaC23H20F3N5O2
Molecular Weight455.44 g/mol
Exact Mass455.16
IUPAC Name6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-5-fluoro-N-(3-morpholin-4-ylphenyl)pyrimidin-4-amine
SMILESCc1cc2c(F)c(Oc3ncnc(Nc4cccc(N5CCOCC5)c4)c3F)cc(F)c2[nH]1
InChIInChI=1S/C23H20F3N5O2/c1-13-9-16-19(25)18(11-17(24)21(16)29-13)33-23-20(26)22(27-12-28-23)30-14-3-2-4-15(10-14)31-5-7-32-8-6-31/h2-4,9-12,29H,5-8H2,1H3,(H,27,28,30)
InChIKeyIIALXDPNMYUKIL-UHFFFAOYSA-N
XLogP5.06
TPSA75.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.44
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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
4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-methyl-6-(4-morpholin-4-ylanilino)pyrimidine-5-carboxamide
CID 122520969
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
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
6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-5-fluoro-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 134575929
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
5-bromo-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-4-amine
CID 138613864
6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-5-methoxy-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-4-amine
CID 122520819
6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-methylpyrimidin-4-amine
CID 134573367
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

Frequently Asked Questions

What is the IUPAC name of 6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-5-fluoro-N-(3-morpholin-4-ylphenyl)pyrimidin-4-amine?
The IUPAC name of 6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-5-fluoro-N-(3-morpholin-4-ylphenyl)pyrimidin-4-amine (CID 122521007) is 6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-5-fluoro-N-(3-morpholin-4-ylphenyl)pyrimidin-4-amine.
What is the SMILES notation for 6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-5-fluoro-N-(3-morpholin-4-ylphenyl)pyrimidin-4-amine?
The canonical SMILES for 6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-5-fluoro-N-(3-morpholin-4-ylphenyl)pyrimidin-4-amine is Cc1cc2c(F)c(Oc3ncnc(Nc4cccc(N5CCOCC5)c4)c3F)cc(F)c2[nH]1.
What is the InChIKey of 6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-5-fluoro-N-(3-morpholin-4-ylphenyl)pyrimidin-4-amine?
The InChIKey is IIALXDPNMYUKIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N5O2/c1-13-9-16-19(25)18(11-17(24)21(16)29-13)33-23-20(26)22(27-12-28-23)30-14-3-2-4-15(10-14)31-5-7-32-8-6-31/h2-4,9-12,29H,5-8H2,1H3,(H,27,28,30).
What are the key properties of 6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-5-fluoro-N-(3-morpholin-4-ylphenyl)pyrimidin-4-amine?
6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-5-fluoro-N-(3-morpholin-4-ylphenyl)pyrimidin-4-amine has a molecular weight of 455.44 g/mol, XLogP of 5.06, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-5-fluoro-N-(3-morpholin-4-ylphenyl)pyrimidin-4-amine is sourced from PubChem (CID 122521007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).