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

C25H21F2N7O2 — CID 122520684

IUPAC4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N,N-dimethyl-6-[(5-phenyl-1H-pyrazol-3-yl)amino]pyrimidine-5-carboxamide
SMILESCc1cc2c(F)c(Oc3ncnc(Nc4cc(-c5ccccc5)[nH]n4)c3C(=O)N(C)C)cc(F)c2[nH]1
InChIInChI=1S/C25H21F2N7O2/c1-13-9-15-21(27)18(10-16(26)22(15)30-13)36-24-20(25(35)34(2)3)23(28-12-29-24)31-19-11-17(32-33-19)14-7-5-4-6-8-14/h4-12,30H,1-3H3,(H2,28,29,31,32,33)
InChIKeyZDMCKVQWDKCYQF-UHFFFAOYSA-N
MW489.49 g/mol
LogP5.17
Rot. Bonds6

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

4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N,N-dimethyl-6-[(5-phenyl-1H-pyrazol-3-yl)amino]pyrimidine-5-carboxamide (PubChem CID 122520684) has the molecular formula C25H21F2N7O2 and a molecular weight of 489.49 g/mol. Its IUPAC name is 4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N,N-dimethyl-6-[(5-phenyl-1H-pyrazol-3-yl)amino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N,N-dimethyl-6-[(5-phenyl-1H-pyrazol-3-yl)amino]pyrimidine-5-carboxamide
PubChem CID122520684
Molecular FormulaC25H21F2N7O2
Molecular Weight489.49 g/mol
Exact Mass489.17
IUPAC Name4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N,N-dimethyl-6-[(5-phenyl-1H-pyrazol-3-yl)amino]pyrimidine-5-carboxamide
SMILESCc1cc2c(F)c(Oc3ncnc(Nc4cc(-c5ccccc5)[nH]n4)c3C(=O)N(C)C)cc(F)c2[nH]1
InChIInChI=1S/C25H21F2N7O2/c1-13-9-15-21(27)18(10-16(26)22(15)30-13)36-24-20(25(35)34(2)3)23(28-12-29-24)31-19-11-17(32-33-19)14-7-5-4-6-8-14/h4-12,30H,1-3H3,(H2,28,29,31,32,33)
InChIKeyZDMCKVQWDKCYQF-UHFFFAOYSA-N
XLogP5.17
TPSA111.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.49
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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-[(5-phenyl-1H-pyrazol-3-yl)amino]pyrimidine-5-carboxamide?
The IUPAC name of 4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N,N-dimethyl-6-[(5-phenyl-1H-pyrazol-3-yl)amino]pyrimidine-5-carboxamide (CID 122520684) is 4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N,N-dimethyl-6-[(5-phenyl-1H-pyrazol-3-yl)amino]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N,N-dimethyl-6-[(5-phenyl-1H-pyrazol-3-yl)amino]pyrimidine-5-carboxamide?
The canonical SMILES for 4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N,N-dimethyl-6-[(5-phenyl-1H-pyrazol-3-yl)amino]pyrimidine-5-carboxamide is Cc1cc2c(F)c(Oc3ncnc(Nc4cc(-c5ccccc5)[nH]n4)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-[(5-phenyl-1H-pyrazol-3-yl)amino]pyrimidine-5-carboxamide?
The InChIKey is ZDMCKVQWDKCYQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F2N7O2/c1-13-9-15-21(27)18(10-16(26)22(15)30-13)36-24-20(25(35)34(2)3)23(28-12-29-24)31-19-11-17(32-33-19)14-7-5-4-6-8-14/h4-12,30H,1-3H3,(H2,28,29,31,32,33).
What are the key properties of 4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N,N-dimethyl-6-[(5-phenyl-1H-pyrazol-3-yl)amino]pyrimidine-5-carboxamide?
4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N,N-dimethyl-6-[(5-phenyl-1H-pyrazol-3-yl)amino]pyrimidine-5-carboxamide has a molecular weight of 489.49 g/mol, XLogP of 5.17, 6 rotatable bonds, 3 hydrogen bond donors, and 6 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-[(5-phenyl-1H-pyrazol-3-yl)amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 122520684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).