4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N,N-dimethyl-6-(4-piperazin-1-ylanilino)pyrimidine-5-carboxamide

C26H28FN7O2 — CID 122520593

IUPAC4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N,N-dimethyl-6-(4-piperazin-1-ylanilino)pyrimidine-5-carboxamide
SMILESCc1cc2c(F)c(Oc3ncnc(Nc4ccc(N5CCNCC5)cc4)c3C(=O)N(C)C)ccc2[nH]1
InChIInChI=1S/C26H28FN7O2/c1-16-14-19-20(31-16)8-9-21(23(19)27)36-25-22(26(35)33(2)3)24(29-15-30-25)32-17-4-6-18(7-5-17)34-12-10-28-11-13-34/h4-9,14-15,28,31H,10-13H2,1-3H3,(H,29,30,32)
InChIKeyWXQDVUYATTYZDE-UHFFFAOYSA-N
MW489.56 g/mol
LogP4.05
Rot. Bonds6

About 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N,N-dimethyl-6-(4-piperazin-1-ylanilino)pyrimidine-5-carboxamide

4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N,N-dimethyl-6-(4-piperazin-1-ylanilino)pyrimidine-5-carboxamide (PubChem CID 122520593) has the molecular formula C26H28FN7O2 and a molecular weight of 489.56 g/mol. Its IUPAC name is 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N,N-dimethyl-6-(4-piperazin-1-ylanilino)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N,N-dimethyl-6-(4-piperazin-1-ylanilino)pyrimidine-5-carboxamide
PubChem CID122520593
Molecular FormulaC26H28FN7O2
Molecular Weight489.56 g/mol
Exact Mass489.23
IUPAC Name4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N,N-dimethyl-6-(4-piperazin-1-ylanilino)pyrimidine-5-carboxamide
SMILESCc1cc2c(F)c(Oc3ncnc(Nc4ccc(N5CCNCC5)cc4)c3C(=O)N(C)C)ccc2[nH]1
InChIInChI=1S/C26H28FN7O2/c1-16-14-19-20(31-16)8-9-21(23(19)27)36-25-22(26(35)33(2)3)24(29-15-30-25)32-17-4-6-18(7-5-17)34-12-10-28-11-13-34/h4-9,14-15,28,31H,10-13H2,1-3H3,(H,29,30,32)
InChIKeyWXQDVUYATTYZDE-UHFFFAOYSA-N
XLogP4.05
TPSA98.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.56
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N,N-dimethyl-6-(4-piperazin-1-ylanilino)pyrimidine-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N,N-dimethyl-6-(4-piperazin-1-ylanilino)pyrimidine-5-carboxamide?
The IUPAC name of 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N,N-dimethyl-6-(4-piperazin-1-ylanilino)pyrimidine-5-carboxamide (CID 122520593) is 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N,N-dimethyl-6-(4-piperazin-1-ylanilino)pyrimidine-5-carboxamide.
What is the SMILES notation for 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N,N-dimethyl-6-(4-piperazin-1-ylanilino)pyrimidine-5-carboxamide?
The canonical SMILES for 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N,N-dimethyl-6-(4-piperazin-1-ylanilino)pyrimidine-5-carboxamide is Cc1cc2c(F)c(Oc3ncnc(Nc4ccc(N5CCNCC5)cc4)c3C(=O)N(C)C)ccc2[nH]1.
What is the InChIKey of 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N,N-dimethyl-6-(4-piperazin-1-ylanilino)pyrimidine-5-carboxamide?
The InChIKey is WXQDVUYATTYZDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN7O2/c1-16-14-19-20(31-16)8-9-21(23(19)27)36-25-22(26(35)33(2)3)24(29-15-30-25)32-17-4-6-18(7-5-17)34-12-10-28-11-13-34/h4-9,14-15,28,31H,10-13H2,1-3H3,(H,29,30,32).
What are the key properties of 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N,N-dimethyl-6-(4-piperazin-1-ylanilino)pyrimidine-5-carboxamide?
4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N,N-dimethyl-6-(4-piperazin-1-ylanilino)pyrimidine-5-carboxamide has a molecular weight of 489.56 g/mol, XLogP of 4.05, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N,N-dimethyl-6-(4-piperazin-1-ylanilino)pyrimidine-5-carboxamide is sourced from PubChem (CID 122520593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).