4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N,N-dimethyl-6-(3-morpholin-4-ylanilino)pyrimidine-5-carboxamide

C26H26F2N6O3 — CID 122520662

IUPAC4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N,N-dimethyl-6-(3-morpholin-4-ylanilino)pyrimidine-5-carboxamide
SMILESCc1cc2c(F)c(Oc3ncnc(Nc4cccc(N5CCOCC5)c4)c3C(=O)N(C)C)cc(F)c2[nH]1
InChIInChI=1S/C26H26F2N6O3/c1-15-11-18-22(28)20(13-19(27)23(18)31-15)37-25-21(26(35)33(2)3)24(29-14-30-25)32-16-5-4-6-17(12-16)34-7-9-36-10-8-34/h4-6,11-14,31H,7-10H2,1-3H3,(H,29,30,32)
InChIKeyPCHZYLMULIMOQR-UHFFFAOYSA-N
MW508.53 g/mol
LogP4.62
Rot. Bonds6

About 4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N,N-dimethyl-6-(3-morpholin-4-ylanilino)pyrimidine-5-carboxamide

4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N,N-dimethyl-6-(3-morpholin-4-ylanilino)pyrimidine-5-carboxamide (PubChem CID 122520662) has the molecular formula C26H26F2N6O3 and a molecular weight of 508.53 g/mol. Its IUPAC name is 4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N,N-dimethyl-6-(3-morpholin-4-ylanilino)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N,N-dimethyl-6-(3-morpholin-4-ylanilino)pyrimidine-5-carboxamide
PubChem CID122520662
Molecular FormulaC26H26F2N6O3
Molecular Weight508.53 g/mol
Exact Mass508.20
IUPAC Name4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N,N-dimethyl-6-(3-morpholin-4-ylanilino)pyrimidine-5-carboxamide
SMILESCc1cc2c(F)c(Oc3ncnc(Nc4cccc(N5CCOCC5)c4)c3C(=O)N(C)C)cc(F)c2[nH]1
InChIInChI=1S/C26H26F2N6O3/c1-15-11-18-22(28)20(13-19(27)23(18)31-15)37-25-21(26(35)33(2)3)24(29-14-30-25)32-16-5-4-6-17(12-16)34-7-9-36-10-8-34/h4-6,11-14,31H,7-10H2,1-3H3,(H,29,30,32)
InChIKeyPCHZYLMULIMOQR-UHFFFAOYSA-N
XLogP4.62
TPSA95.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.53
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N,N-dimethyl-6-(3-morpholin-4-ylanilino)pyrimidine-5-carboxamide?
The IUPAC name of 4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N,N-dimethyl-6-(3-morpholin-4-ylanilino)pyrimidine-5-carboxamide (CID 122520662) is 4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N,N-dimethyl-6-(3-morpholin-4-ylanilino)pyrimidine-5-carboxamide.
What is the SMILES notation for 4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N,N-dimethyl-6-(3-morpholin-4-ylanilino)pyrimidine-5-carboxamide?
The canonical SMILES for 4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N,N-dimethyl-6-(3-morpholin-4-ylanilino)pyrimidine-5-carboxamide is Cc1cc2c(F)c(Oc3ncnc(Nc4cccc(N5CCOCC5)c4)c3C(=O)N(C)C)cc(F)c2[nH]1.
What is the InChIKey of 4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N,N-dimethyl-6-(3-morpholin-4-ylanilino)pyrimidine-5-carboxamide?
The InChIKey is PCHZYLMULIMOQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2N6O3/c1-15-11-18-22(28)20(13-19(27)23(18)31-15)37-25-21(26(35)33(2)3)24(29-14-30-25)32-16-5-4-6-17(12-16)34-7-9-36-10-8-34/h4-6,11-14,31H,7-10H2,1-3H3,(H,29,30,32).
What are the key properties of 4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N,N-dimethyl-6-(3-morpholin-4-ylanilino)pyrimidine-5-carboxamide?
4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N,N-dimethyl-6-(3-morpholin-4-ylanilino)pyrimidine-5-carboxamide has a molecular weight of 508.53 g/mol, XLogP of 4.62, 6 rotatable bonds, 2 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,N-dimethyl-6-(3-morpholin-4-ylanilino)pyrimidine-5-carboxamide is sourced from PubChem (CID 122520662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).