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

C24H24FN7O — CID 139408270

IUPAC1-[2-[3-fluoro-5-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide
SMILESCN1CCN(c2cc(F)cc(Nc3nccc(-n4cc(C(N)=O)c5ccccc54)n3)c2)CC1
InChIInChI=1S/C24H24FN7O/c1-30-8-10-31(11-9-30)18-13-16(25)12-17(14-18)28-24-27-7-6-22(29-24)32-15-20(23(26)33)19-4-2-3-5-21(19)32/h2-7,12-15H,8-11H2,1H3,(H2,26,33)(H,27,28,29)
InChIKeyXGQHBBDCLJRSLO-UHFFFAOYSA-N
MW445.50 g/mol
LogP3.15
Rot. Bonds5

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

1-[2-[3-fluoro-5-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide (PubChem CID 139408270) has the molecular formula C24H24FN7O and a molecular weight of 445.50 g/mol. Its IUPAC name is 1-[2-[3-fluoro-5-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[3-fluoro-5-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide
PubChem CID139408270
Molecular FormulaC24H24FN7O
Molecular Weight445.50 g/mol
Exact Mass445.20
IUPAC Name1-[2-[3-fluoro-5-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide
SMILESCN1CCN(c2cc(F)cc(Nc3nccc(-n4cc(C(N)=O)c5ccccc54)n3)c2)CC1
InChIInChI=1S/C24H24FN7O/c1-30-8-10-31(11-9-30)18-13-16(25)12-17(14-18)28-24-27-7-6-22(29-24)32-15-20(23(26)33)19-4-2-3-5-21(19)32/h2-7,12-15H,8-11H2,1H3,(H2,26,33)(H,27,28,29)
InChIKeyXGQHBBDCLJRSLO-UHFFFAOYSA-N
XLogP3.15
TPSA92.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide
CID 139408176
1-[2-[3-[4-(2-methoxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]indole-3-carboxamide
CID 139408520
1-[2-[4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]indole-3-carboxamide
CID 139408499
1-[2-[4-[2-(dimethylamino)ethylamino]anilino]pyrimidin-4-yl]indole-3-carboxamide
CID 139408436
1-[5-fluoro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide
CID 139408219
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-morpholin-4-ylanilino)pyrimidin-4-yl]indole-3-carboxamide
CID 139408357
1-[2-[4-[2-(4-acetylpiperazin-1-yl)ethyl-methylamino]anilino]pyrimidin-4-yl]indole-3-carboxamide;1-[2-[2-bromo-4-[2-(dimethylamino)ethyl-methylamino]anilino]pyrimidin-4-yl]indole-3-carboxamide;1-[2-[4-(dimethylamino)anilino]pyrimidin-4-yl]indole-3-carboxamide;1-[2-[4-[2-(dimethylamino)ethyl-methylamino]anilino]pyrimidin-4-yl]indole-3-carboxamide;1-[2-[4-[3-(dimethylamino)propyl-methylamino]anilino]pyrimidin-4-yl]indole-3-carboxamide;1-[2-[4-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]anilino]pyrimidin-4-yl]indole-3-carboxamide
CID 159875340
1-[5-fluoro-2-[3-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide
CID 139408201
N-[1-[2-[4-(4-acetylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]indol-3-yl]formamide
CID 139394039
N-(cyanomethyl)-1-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]indole-3-carboxamide
CID 151984631
4-[4-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]piperazin-1-yl]benzamide;piperazine
CID 174974532

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-fluoro-5-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide?
The IUPAC name of 1-[2-[3-fluoro-5-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide (CID 139408270) is 1-[2-[3-fluoro-5-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide.
What is the SMILES notation for 1-[2-[3-fluoro-5-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide?
The canonical SMILES for 1-[2-[3-fluoro-5-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide is CN1CCN(c2cc(F)cc(Nc3nccc(-n4cc(C(N)=O)c5ccccc54)n3)c2)CC1.
What is the InChIKey of 1-[2-[3-fluoro-5-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide?
The InChIKey is XGQHBBDCLJRSLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN7O/c1-30-8-10-31(11-9-30)18-13-16(25)12-17(14-18)28-24-27-7-6-22(29-24)32-15-20(23(26)33)19-4-2-3-5-21(19)32/h2-7,12-15H,8-11H2,1H3,(H2,26,33)(H,27,28,29).
What are the key properties of 1-[2-[3-fluoro-5-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide?
1-[2-[3-fluoro-5-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide has a molecular weight of 445.50 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-fluoro-5-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide is sourced from PubChem (CID 139408270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).