1-[5-fluoro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide

C24H23F2N7O — CID 139408219

IUPAC1-[5-fluoro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide
SMILESCN1CCN(c2ccc(Nc3ncc(F)c(-n4cc(C(N)=O)c5ccccc54)n3)cc2F)CC1
InChIInChI=1S/C24H23F2N7O/c1-31-8-10-32(11-9-31)21-7-6-15(12-18(21)25)29-24-28-13-19(26)23(30-24)33-14-17(22(27)34)16-4-2-3-5-20(16)33/h2-7,12-14H,8-11H2,1H3,(H2,27,34)(H,28,29,30)
InChIKeyJUKCOESRJKEEIH-UHFFFAOYSA-N
MW463.49 g/mol
LogP3.29
Rot. Bonds5

About 1-[5-fluoro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide

1-[5-fluoro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide (PubChem CID 139408219) has the molecular formula C24H23F2N7O and a molecular weight of 463.49 g/mol. Its IUPAC name is 1-[5-fluoro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide.

Molecular Properties

Compound Name1-[5-fluoro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide
PubChem CID139408219
Molecular FormulaC24H23F2N7O
Molecular Weight463.49 g/mol
Exact Mass463.19
IUPAC Name1-[5-fluoro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide
SMILESCN1CCN(c2ccc(Nc3ncc(F)c(-n4cc(C(N)=O)c5ccccc54)n3)cc2F)CC1
InChIInChI=1S/C24H23F2N7O/c1-31-8-10-32(11-9-31)21-7-6-15(12-18(21)25)29-24-28-13-19(26)23(30-24)33-14-17(22(27)34)16-4-2-3-5-20(16)33/h2-7,12-14H,8-11H2,1H3,(H2,27,34)(H,28,29,30)
InChIKeyJUKCOESRJKEEIH-UHFFFAOYSA-N
XLogP3.29
TPSA92.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.49
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[5-fluoro-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]indole-3-carboxamide
CID 139408357
1-[2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide
CID 139408176
1-[5-fluoro-2-[3-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide
CID 139408201
4-[3-(aminomethyl)indol-1-yl]-5-fluoro-N-[3-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
CID 139408271
1-[2-[3-fluoro-5-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide
CID 139408270
methyl 3-[[5-fluoro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzoate
CID 162721135
4-[[5-fluoro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-hydroxybenzamide
CID 163214027
1-[5-fluoro-2-[3-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxylic acid
CID 151466671
1-[2-[3-methoxy-4-[methyl(2-pyrrolidin-1-ylethyl)amino]anilino]-5-methylpyrimidin-4-yl]indole-3-carboxamide
CID 139408510
1-[2-[4-[4-(1-hydroxyprop-2-enyl)piperazin-1-yl]-3-methylanilino]pyrimidin-4-yl]indole-3-carboxamide
CID 139408146
1-[5-fluoro-2-(3-piperazin-1-ylanilino)pyrimidin-4-yl]indole-3-carbaldehyde
CID 139408396
N-(2,6-dimethylphenyl)-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-4-(2-methoxyphenoxy)pyrimidine-5-carboxamide
CID 69066789

Frequently Asked Questions

What is the IUPAC name of 1-[5-fluoro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide?
The IUPAC name of 1-[5-fluoro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide (CID 139408219) is 1-[5-fluoro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide.
What is the SMILES notation for 1-[5-fluoro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide?
The canonical SMILES for 1-[5-fluoro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide is CN1CCN(c2ccc(Nc3ncc(F)c(-n4cc(C(N)=O)c5ccccc54)n3)cc2F)CC1.
What is the InChIKey of 1-[5-fluoro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide?
The InChIKey is JUKCOESRJKEEIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N7O/c1-31-8-10-32(11-9-31)21-7-6-15(12-18(21)25)29-24-28-13-19(26)23(30-24)33-14-17(22(27)34)16-4-2-3-5-20(16)33/h2-7,12-14H,8-11H2,1H3,(H2,27,34)(H,28,29,30).
What are the key properties of 1-[5-fluoro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide?
1-[5-fluoro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide has a molecular weight of 463.49 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-fluoro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide is sourced from PubChem (CID 139408219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).