4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]anilino]pyrimidine-5-carbonitrile

About 4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]anilino]pyrimidine-5-carbonitrile

4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]anilino]pyrimidine-5-carbonitrile (PubChem CID 135278550) has the molecular formula C26H25F2N7O and a molecular weight of 489.53 g/mol. Its IUPAC name is 4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]anilino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name	4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]anilino]pyrimidine-5-carbonitrile
PubChem CID	135278550
Molecular Formula	C26H25F2N7O
Molecular Weight	489.53 g/mol
Exact Mass	489.21
IUPAC Name	4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]anilino]pyrimidine-5-carbonitrile
SMILES	Cc1cc2c(F)c(Oc3ncnc(Nc4ccc(N5C[C@@H](C)N[C@@H](C)C5)cc4)c3C#N)cc(F)c2[nH]1
InChI	InChI=1S/C26H25F2N7O/c1-14-8-19-23(28)22(9-21(27)24(19)33-14)36-26-20(10-29)25(30-13-31-26)34-17-4-6-18(7-5-17)35-11-15(2)32-16(3)12-35/h4-9,13,15-16,32-33H,11-12H2,1-3H3,(H,30,31,34)/t15-,16+
InChIKey	CUIQXTHSRPQJTD-IYBDPMFKSA-N
XLogP	5.14
TPSA	101.89 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	5
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.53
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]anilino]pyrimidine-5-carbonitrile?

The IUPAC name of 4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]anilino]pyrimidine-5-carbonitrile (CID 135278550) is 4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]anilino]pyrimidine-5-carbonitrile.

What is the SMILES notation for 4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]anilino]pyrimidine-5-carbonitrile?

The canonical SMILES for 4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]anilino]pyrimidine-5-carbonitrile is Cc1cc2c(F)c(Oc3ncnc(Nc4ccc(N5C[C@@H](C)N[C@@H](C)C5)cc4)c3C#N)cc(F)c2[nH]1.

What is the InChIKey of 4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]anilino]pyrimidine-5-carbonitrile?

The InChIKey is CUIQXTHSRPQJTD-IYBDPMFKSA-N. The full InChI is InChI=1S/C26H25F2N7O/c1-14-8-19-23(28)22(9-21(27)24(19)33-14)36-26-20(10-29)25(30-13-31-26)34-17-4-6-18(7-5-17)35-11-15(2)32-16(3)12-35/h4-9,13,15-16,32-33H,11-12H2,1-3H3,(H,30,31,34)/t15-,16+.

What are the key properties of 4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]anilino]pyrimidine-5-carbonitrile?

4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]anilino]pyrimidine-5-carbonitrile has a molecular weight of 489.53 g/mol, XLogP of 5.14, 5 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]-6-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]anilino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 135278550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).