1-[3,3-dimethyl-6-[[2-(2-methylpropoxymethyl)-7-pyridin-2-ylpyrido[2,3-d]pyrimidin-4-yl]amino]-2H-indol-1-yl]ethanone

C29H32N6O2 — CID 11340937

IUPAC1-[3,3-dimethyl-6-[[2-(2-methylpropoxymethyl)-7-pyridin-2-ylpyrido[2,3-d]pyrimidin-4-yl]amino]-2H-indol-1-yl]ethanone
SMILESCC(=O)N1CC(C)(C)c2ccc(Nc3nc(COCC(C)C)nc4nc(-c5ccccn5)ccc34)cc21
InChIInChI=1S/C29H32N6O2/c1-18(2)15-37-16-26-33-27(21-10-12-24(32-28(21)34-26)23-8-6-7-13-30-23)31-20-9-11-22-25(14-20)35(19(3)36)17-29(22,4)5/h6-14,18H,15-17H2,1-5H3,(H,31,32,33,34)
InChIKeyKTTBKTIZTKLPCG-UHFFFAOYSA-N
MW496.62 g/mol
LogP5.65
Rot. Bonds7

About 1-[3,3-dimethyl-6-[[2-(2-methylpropoxymethyl)-7-pyridin-2-ylpyrido[2,3-d]pyrimidin-4-yl]amino]-2H-indol-1-yl]ethanone

1-[3,3-dimethyl-6-[[2-(2-methylpropoxymethyl)-7-pyridin-2-ylpyrido[2,3-d]pyrimidin-4-yl]amino]-2H-indol-1-yl]ethanone (PubChem CID 11340937) has the molecular formula C29H32N6O2 and a molecular weight of 496.62 g/mol. Its IUPAC name is 1-[3,3-dimethyl-6-[[2-(2-methylpropoxymethyl)-7-pyridin-2-ylpyrido[2,3-d]pyrimidin-4-yl]amino]-2H-indol-1-yl]ethanone.

Molecular Properties

Compound Name1-[3,3-dimethyl-6-[[2-(2-methylpropoxymethyl)-7-pyridin-2-ylpyrido[2,3-d]pyrimidin-4-yl]amino]-2H-indol-1-yl]ethanone
PubChem CID11340937
Molecular FormulaC29H32N6O2
Molecular Weight496.62 g/mol
Exact Mass496.26
IUPAC Name1-[3,3-dimethyl-6-[[2-(2-methylpropoxymethyl)-7-pyridin-2-ylpyrido[2,3-d]pyrimidin-4-yl]amino]-2H-indol-1-yl]ethanone
SMILESCC(=O)N1CC(C)(C)c2ccc(Nc3nc(COCC(C)C)nc4nc(-c5ccccn5)ccc34)cc21
InChIInChI=1S/C29H32N6O2/c1-18(2)15-37-16-26-33-27(21-10-12-24(32-28(21)34-26)23-8-6-7-13-30-23)31-20-9-11-22-25(14-20)35(19(3)36)17-29(22,4)5/h6-14,18H,15-17H2,1-5H3,(H,31,32,33,34)
InChIKeyKTTBKTIZTKLPCG-UHFFFAOYSA-N
XLogP5.65
TPSA93.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.62
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[3,3-dimethyl-6-[[2-(2-methylpropoxymethyl)-7-pyridin-2-ylpyrido[2,3-d]pyrimidin-4-yl]amino]-2H-indol-1-yl]ethanone with MolForge

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Related Compounds

2-(2-methylpropoxymethyl)-7-(3-methyl-2-pyridinyl)-N-(4-methylsulfonylphenyl)pyrido[2,3-d]pyrimidin-4-amine
CID 22030130
7-(3-chloro-2-pyridinyl)-2-(2-methylpropoxymethyl)-N-(4-methylsulfonylphenyl)pyrido[2,3-d]pyrimidin-4-amine
CID 22030055
2-methyl-N-[2-(2-methylpropoxymethyl)-7-(3-methyl-2-pyridinyl)pyrido[2,3-d]pyrimidin-4-yl]-1,3-benzoxazol-5-amine
CID 11487850
N-(4,4-dimethyl-2,3-dihydro-1H-quinolin-7-yl)-2-(ethoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-4-amine
CID 11168118
2-(phenylmethoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-(2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)quinazolin-4-amine
CID 69448693
1-(1-acetyl-3,3-dimethyl-2H-indol-6-yl)ethanone
CID 135066750
2-(ethoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[4-(1,1,1-trifluoropropan-2-yl)phenyl]pyrido[2,3-d]pyrimidin-4-amine
CID 11237732
2-(methoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]pyrido[2,3-d]pyrimidin-4-amine
CID 22030168
7-(3-chloro-2-pyridinyl)-2-(2-methoxyethoxymethyl)-N-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-4-amine
CID 10005778
1-[9-(pyridin-2-ylamino)-11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl]ethanone
CID 11688752
N-(1-acetyl-2,3-dihydroindol-5-yl)-2-pyridin-2-ylquinoline-4-carboxamide
CID 30494390
1-(3,3,5-trimethyl-2H-indol-1-yl)ethanone
CID 18684894

Frequently Asked Questions

What is the IUPAC name of 1-[3,3-dimethyl-6-[[2-(2-methylpropoxymethyl)-7-pyridin-2-ylpyrido[2,3-d]pyrimidin-4-yl]amino]-2H-indol-1-yl]ethanone?
The IUPAC name of 1-[3,3-dimethyl-6-[[2-(2-methylpropoxymethyl)-7-pyridin-2-ylpyrido[2,3-d]pyrimidin-4-yl]amino]-2H-indol-1-yl]ethanone (CID 11340937) is 1-[3,3-dimethyl-6-[[2-(2-methylpropoxymethyl)-7-pyridin-2-ylpyrido[2,3-d]pyrimidin-4-yl]amino]-2H-indol-1-yl]ethanone.
What is the SMILES notation for 1-[3,3-dimethyl-6-[[2-(2-methylpropoxymethyl)-7-pyridin-2-ylpyrido[2,3-d]pyrimidin-4-yl]amino]-2H-indol-1-yl]ethanone?
The canonical SMILES for 1-[3,3-dimethyl-6-[[2-(2-methylpropoxymethyl)-7-pyridin-2-ylpyrido[2,3-d]pyrimidin-4-yl]amino]-2H-indol-1-yl]ethanone is CC(=O)N1CC(C)(C)c2ccc(Nc3nc(COCC(C)C)nc4nc(-c5ccccn5)ccc34)cc21.
What is the InChIKey of 1-[3,3-dimethyl-6-[[2-(2-methylpropoxymethyl)-7-pyridin-2-ylpyrido[2,3-d]pyrimidin-4-yl]amino]-2H-indol-1-yl]ethanone?
The InChIKey is KTTBKTIZTKLPCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O2/c1-18(2)15-37-16-26-33-27(21-10-12-24(32-28(21)34-26)23-8-6-7-13-30-23)31-20-9-11-22-25(14-20)35(19(3)36)17-29(22,4)5/h6-14,18H,15-17H2,1-5H3,(H,31,32,33,34).
What are the key properties of 1-[3,3-dimethyl-6-[[2-(2-methylpropoxymethyl)-7-pyridin-2-ylpyrido[2,3-d]pyrimidin-4-yl]amino]-2H-indol-1-yl]ethanone?
1-[3,3-dimethyl-6-[[2-(2-methylpropoxymethyl)-7-pyridin-2-ylpyrido[2,3-d]pyrimidin-4-yl]amino]-2H-indol-1-yl]ethanone has a molecular weight of 496.62 g/mol, XLogP of 5.65, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,3-dimethyl-6-[[2-(2-methylpropoxymethyl)-7-pyridin-2-ylpyrido[2,3-d]pyrimidin-4-yl]amino]-2H-indol-1-yl]ethanone is sourced from PubChem (CID 11340937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).