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

C24H21F2N7O — CID 122519384

IUPAC4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-piperazin-1-ylanilino)pyrimidine-5-carbonitrile
SMILESCc1cc2c(F)c(Oc3ncnc(Nc4ccc(N5CCNCC5)cc4)c3C#N)cc(F)c2[nH]1
InChIInChI=1S/C24H21F2N7O/c1-14-10-17-21(26)20(11-19(25)22(17)31-14)34-24-18(12-27)23(29-13-30-24)32-15-2-4-16(5-3-15)33-8-6-28-7-9-33/h2-5,10-11,13,28,31H,6-9H2,1H3,(H,29,30,32)
InChIKeyOYJVUZMOHOMRLP-UHFFFAOYSA-N
MW461.48 g/mol
LogP4.36
Rot. Bonds5

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

4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-piperazin-1-ylanilino)pyrimidine-5-carbonitrile (PubChem CID 122519384) has the molecular formula C24H21F2N7O and a molecular weight of 461.48 g/mol. Its IUPAC name is 4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-piperazin-1-ylanilino)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-piperazin-1-ylanilino)pyrimidine-5-carbonitrile
PubChem CID122519384
Molecular FormulaC24H21F2N7O
Molecular Weight461.48 g/mol
Exact Mass461.18
IUPAC Name4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-piperazin-1-ylanilino)pyrimidine-5-carbonitrile
SMILESCc1cc2c(F)c(Oc3ncnc(Nc4ccc(N5CCNCC5)cc4)c3C#N)cc(F)c2[nH]1
InChIInChI=1S/C24H21F2N7O/c1-14-10-17-21(26)20(11-19(25)22(17)31-14)34-24-18(12-27)23(29-13-30-24)32-15-2-4-16(5-3-15)33-8-6-28-7-9-33/h2-5,10-11,13,28,31H,6-9H2,1H3,(H,29,30,32)
InChIKeyOYJVUZMOHOMRLP-UHFFFAOYSA-N
XLogP4.36
TPSA101.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.48
LogP ≤ 54.36
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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Frequently Asked Questions

What is the IUPAC name of 4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-piperazin-1-ylanilino)pyrimidine-5-carbonitrile?
The IUPAC name of 4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-piperazin-1-ylanilino)pyrimidine-5-carbonitrile (CID 122519384) is 4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-piperazin-1-ylanilino)pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-piperazin-1-ylanilino)pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-piperazin-1-ylanilino)pyrimidine-5-carbonitrile is Cc1cc2c(F)c(Oc3ncnc(Nc4ccc(N5CCNCC5)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-piperazin-1-ylanilino)pyrimidine-5-carbonitrile?
The InChIKey is OYJVUZMOHOMRLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2N7O/c1-14-10-17-21(26)20(11-19(25)22(17)31-14)34-24-18(12-27)23(29-13-30-24)32-15-2-4-16(5-3-15)33-8-6-28-7-9-33/h2-5,10-11,13,28,31H,6-9H2,1H3,(H,29,30,32).
What are the key properties of 4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-piperazin-1-ylanilino)pyrimidine-5-carbonitrile?
4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-piperazin-1-ylanilino)pyrimidine-5-carbonitrile has a molecular weight of 461.48 g/mol, XLogP of 4.36, 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-piperazin-1-ylanilino)pyrimidine-5-carbonitrile is sourced from PubChem (CID 122519384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).