5-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxamide

C21H17FN6O2S — CID 135333372

IUPAC5-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxamide
SMILESCOc1ccc(F)c2c1cc(C#N)n2CCNc1cc(-c2ccc(C(N)=O)s2)ncn1
InChIInChI=1S/C21H17FN6O2S/c1-30-16-3-2-14(22)20-13(16)8-12(10-23)28(20)7-6-25-19-9-15(26-11-27-19)17-4-5-18(31-17)21(24)29/h2-5,8-9,11H,6-7H2,1H3,(H2,24,29)(H,25,26,27)
InChIKeyPSJPCMPJGFZYFI-UHFFFAOYSA-N
MW436.47 g/mol
LogP3.39
Rot. Bonds7

About 5-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxamide

5-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxamide (PubChem CID 135333372) has the molecular formula C21H17FN6O2S and a molecular weight of 436.47 g/mol. Its IUPAC name is 5-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxamide
PubChem CID135333372
Molecular FormulaC21H17FN6O2S
Molecular Weight436.47 g/mol
Exact Mass436.11
IUPAC Name5-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxamide
SMILESCOc1ccc(F)c2c1cc(C#N)n2CCNc1cc(-c2ccc(C(N)=O)s2)ncn1
InChIInChI=1S/C21H17FN6O2S/c1-30-16-3-2-14(22)20-13(16)8-12(10-23)28(20)7-6-25-19-9-15(26-11-27-19)17-4-5-18(31-17)21(24)29/h2-5,8-9,11H,6-7H2,1H3,(H2,24,29)(H,25,26,27)
InChIKeyPSJPCMPJGFZYFI-UHFFFAOYSA-N
XLogP3.39
TPSA118.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.47
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxamide with MolForge

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Related Compounds

US12011444, Example 999
CID 135333047
US12011444, Example 1044
CID 135333093
US12011444, Example 806
CID 135333111
US12011444, Example 299
CID 135333118
US12011444, Example 892
CID 135333123
US12011444, Example 1036
CID 135333132
US12011444, Example 960
CID 135333153
US12011444, Example 805
CID 135333174
US12011444, Example 1049
CID 135333183
US12011444, Example 990
CID 135333204
US12011444, Example 799
CID 135333221
US12011444, Example 1058
CID 135333223

Frequently Asked Questions

What is the IUPAC name of 5-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxamide?
The IUPAC name of 5-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxamide (CID 135333372) is 5-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxamide.
What is the SMILES notation for 5-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxamide?
The canonical SMILES for 5-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxamide is COc1ccc(F)c2c1cc(C#N)n2CCNc1cc(-c2ccc(C(N)=O)s2)ncn1.
What is the InChIKey of 5-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxamide?
The InChIKey is PSJPCMPJGFZYFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN6O2S/c1-30-16-3-2-14(22)20-13(16)8-12(10-23)28(20)7-6-25-19-9-15(26-11-27-19)17-4-5-18(31-17)21(24)29/h2-5,8-9,11H,6-7H2,1H3,(H2,24,29)(H,25,26,27).
What are the key properties of 5-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxamide?
5-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxamide has a molecular weight of 436.47 g/mol, XLogP of 3.39, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxamide is sourced from PubChem (CID 135333372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).