(5-fluoro-3-methyl-1H-indol-2-yl)-[3-[2-[[6-(methylamino)pyrimidin-4-yl]amino]pyrimidin-4-yl]piperidin-1-yl]methanone

C24H25FN8O — CID 110089743

IUPAC(5-fluoro-3-methyl-1H-indol-2-yl)-[3-[2-[[6-(methylamino)pyrimidin-4-yl]amino]pyrimidin-4-yl]piperidin-1-yl]methanone
SMILESCNc1cc(Nc2nccc(C3CCCN(C(=O)c4[nH]c5ccc(F)cc5c4C)C3)n2)ncn1
InChIInChI=1S/C24H25FN8O/c1-14-17-10-16(25)5-6-19(17)30-22(14)23(34)33-9-3-4-15(12-33)18-7-8-27-24(31-18)32-21-11-20(26-2)28-13-29-21/h5-8,10-11,13,15,30H,3-4,9,12H2,1-2H3,(H2,26,27,28,29,31,32)
InChIKeyOUEVLPCWYCEBDE-UHFFFAOYSA-N
MW460.52 g/mol
LogP4.00
Rot. Bonds5

About (5-fluoro-3-methyl-1H-indol-2-yl)-[3-[2-[[6-(methylamino)pyrimidin-4-yl]amino]pyrimidin-4-yl]piperidin-1-yl]methanone

(5-fluoro-3-methyl-1H-indol-2-yl)-[3-[2-[[6-(methylamino)pyrimidin-4-yl]amino]pyrimidin-4-yl]piperidin-1-yl]methanone (PubChem CID 110089743) has the molecular formula C24H25FN8O and a molecular weight of 460.52 g/mol. Its IUPAC name is (5-fluoro-3-methyl-1H-indol-2-yl)-[3-[2-[[6-(methylamino)pyrimidin-4-yl]amino]pyrimidin-4-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(5-fluoro-3-methyl-1H-indol-2-yl)-[3-[2-[[6-(methylamino)pyrimidin-4-yl]amino]pyrimidin-4-yl]piperidin-1-yl]methanone
PubChem CID110089743
Molecular FormulaC24H25FN8O
Molecular Weight460.52 g/mol
Exact Mass460.21
IUPAC Name(5-fluoro-3-methyl-1H-indol-2-yl)-[3-[2-[[6-(methylamino)pyrimidin-4-yl]amino]pyrimidin-4-yl]piperidin-1-yl]methanone
SMILESCNc1cc(Nc2nccc(C3CCCN(C(=O)c4[nH]c5ccc(F)cc5c4C)C3)n2)ncn1
InChIInChI=1S/C24H25FN8O/c1-14-17-10-16(25)5-6-19(17)30-22(14)23(34)33-9-3-4-15(12-33)18-7-8-27-24(31-18)32-21-11-20(26-2)28-13-29-21/h5-8,10-11,13,15,30H,3-4,9,12H2,1-2H3,(H2,26,27,28,29,31,32)
InChIKeyOUEVLPCWYCEBDE-UHFFFAOYSA-N
XLogP4.00
TPSA111.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.52
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

(4-chlorophenyl)-[3-[2-[[6-(methylamino)pyrimidin-4-yl]amino]pyrimidin-4-yl]piperidin-1-yl]methanone
CID 110267193
[2-[1-(5-fluoro-3-methyl-1H-indole-2-carbonyl)piperidin-3-yl]-4-methylpyrimidin-5-yl]-pyrrolidin-1-ylmethanone
CID 110084751
4-N-[4-[(3S)-1-(3,4-dimethylphenyl)sulfonylpiperidin-3-yl]pyrimidin-2-yl]-6-N-methylpyrimidine-4,6-diamine
CID 124945204
[(3S)-3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-(5-fluoro-3-methyl-1H-indol-2-yl)methanone
CID 95829854
1-[3-[2-(4-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]butan-1-one
CID 53140052
(5-fluoro-3-methyl-1H-indol-2-yl)-piperidin-1-ylmethanone
CID 113204518
6-N-methyl-4-N-[4-[(3S)-piperidin-3-yl]pyrimidin-2-yl]pyrimidine-4,6-diamine
CID 124957141
6-N-methyl-4-N-[4-[(3S)-1-(quinoxalin-6-ylmethyl)piperidin-3-yl]pyrimidin-2-yl]pyrimidine-4,6-diamine
CID 95837918
(2-fluorophenyl)-[3-[2-(4-methylanilino)pyrimidin-4-yl]piperidin-1-yl]methanone
CID 53139994
cyclohexyl-[3-[2-(4-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]methanone
CID 53140033
[(3S)-3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-thiophen-3-ylmethanone
CID 95094588
[3-[5-ethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-(5-fluoro-3-methyl-1H-indol-2-yl)methanone
CID 46951323

Frequently Asked Questions

What is the IUPAC name of (5-fluoro-3-methyl-1H-indol-2-yl)-[3-[2-[[6-(methylamino)pyrimidin-4-yl]amino]pyrimidin-4-yl]piperidin-1-yl]methanone?
The IUPAC name of (5-fluoro-3-methyl-1H-indol-2-yl)-[3-[2-[[6-(methylamino)pyrimidin-4-yl]amino]pyrimidin-4-yl]piperidin-1-yl]methanone (CID 110089743) is (5-fluoro-3-methyl-1H-indol-2-yl)-[3-[2-[[6-(methylamino)pyrimidin-4-yl]amino]pyrimidin-4-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (5-fluoro-3-methyl-1H-indol-2-yl)-[3-[2-[[6-(methylamino)pyrimidin-4-yl]amino]pyrimidin-4-yl]piperidin-1-yl]methanone?
The canonical SMILES for (5-fluoro-3-methyl-1H-indol-2-yl)-[3-[2-[[6-(methylamino)pyrimidin-4-yl]amino]pyrimidin-4-yl]piperidin-1-yl]methanone is CNc1cc(Nc2nccc(C3CCCN(C(=O)c4[nH]c5ccc(F)cc5c4C)C3)n2)ncn1.
What is the InChIKey of (5-fluoro-3-methyl-1H-indol-2-yl)-[3-[2-[[6-(methylamino)pyrimidin-4-yl]amino]pyrimidin-4-yl]piperidin-1-yl]methanone?
The InChIKey is OUEVLPCWYCEBDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN8O/c1-14-17-10-16(25)5-6-19(17)30-22(14)23(34)33-9-3-4-15(12-33)18-7-8-27-24(31-18)32-21-11-20(26-2)28-13-29-21/h5-8,10-11,13,15,30H,3-4,9,12H2,1-2H3,(H2,26,27,28,29,31,32).
What are the key properties of (5-fluoro-3-methyl-1H-indol-2-yl)-[3-[2-[[6-(methylamino)pyrimidin-4-yl]amino]pyrimidin-4-yl]piperidin-1-yl]methanone?
(5-fluoro-3-methyl-1H-indol-2-yl)-[3-[2-[[6-(methylamino)pyrimidin-4-yl]amino]pyrimidin-4-yl]piperidin-1-yl]methanone has a molecular weight of 460.52 g/mol, XLogP of 4.00, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-fluoro-3-methyl-1H-indol-2-yl)-[3-[2-[[6-(methylamino)pyrimidin-4-yl]amino]pyrimidin-4-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 110089743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).