1-[2-cyclopropyl-3-methyl-4-[(4-methylpyrimidin-2-yl)amino]-6-(1,2,3,6-tetrahydropyridin-4-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone

C25H31N5O — CID 123812373

About 1-[2-cyclopropyl-3-methyl-4-[(4-methylpyrimidin-2-yl)amino]-6-(1,2,3,6-tetrahydropyridin-4-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone

1-[2-cyclopropyl-3-methyl-4-[(4-methylpyrimidin-2-yl)amino]-6-(1,2,3,6-tetrahydropyridin-4-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone (PubChem CID 123812373) has the molecular formula C25H31N5O and a molecular weight of 417.56 g/mol. Its IUPAC name is 1-[2-cyclopropyl-3-methyl-4-[(4-methylpyrimidin-2-yl)amino]-6-(1,2,3,6-tetrahydropyridin-4-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[2-cyclopropyl-3-methyl-4-[(4-methylpyrimidin-2-yl)amino]-6-(1,2,3,6-tetrahydropyridin-4-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone
• PubChem CID: 123812373
• Molecular Formula: C25H31N5O
• Molecular Weight: 417.56 g/mol
• Exact Mass: 417.25
• IUPAC Name: 1-[2-cyclopropyl-3-methyl-4-[(4-methylpyrimidin-2-yl)amino]-6-(1,2,3,6-tetrahydropyridin-4-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone
• SMILES: CC(=O)N1c2ccc(C3=CCNCC3)cc2C(Nc2nccc(C)n2)C(C)C1C1CC1
• InChI: InChI=1S/C25H31N5O/c1-15-8-13-27-25(28-15)29-23-16(2)24(19-4-5-19)30(17(3)31)22-7-6-20(14-21(22)23)18-9-11-26-12-10-18/h6-9,13-14,16,19,23-24,26H,4-5,10-12H2,1-3H3,(H,27,28,29)
• InChIKey: UPQGRULYDKFHOL-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 70.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.56
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[2-cyclopropyl-3-methyl-4-[(4-methylpyrimidin-2-yl)amino]-6-(1,2,3,6-tetrahydropyridin-4-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone?

The IUPAC name of 1-[2-cyclopropyl-3-methyl-4-[(4-methylpyrimidin-2-yl)amino]-6-(1,2,3,6-tetrahydropyridin-4-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone (CID 123812373) is 1-[2-cyclopropyl-3-methyl-4-[(4-methylpyrimidin-2-yl)amino]-6-(1,2,3,6-tetrahydropyridin-4-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone.

What is the SMILES notation for 1-[2-cyclopropyl-3-methyl-4-[(4-methylpyrimidin-2-yl)amino]-6-(1,2,3,6-tetrahydropyridin-4-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone?

The canonical SMILES for 1-[2-cyclopropyl-3-methyl-4-[(4-methylpyrimidin-2-yl)amino]-6-(1,2,3,6-tetrahydropyridin-4-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone is CC(=O)N1c2ccc(C3=CCNCC3)cc2C(Nc2nccc(C)n2)C(C)C1C1CC1.

What is the InChIKey of 1-[2-cyclopropyl-3-methyl-4-[(4-methylpyrimidin-2-yl)amino]-6-(1,2,3,6-tetrahydropyridin-4-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone?

The InChIKey is UPQGRULYDKFHOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O/c1-15-8-13-27-25(28-15)29-23-16(2)24(19-4-5-19)30(17(3)31)22-7-6-20(14-21(22)23)18-9-11-26-12-10-18/h6-9,13-14,16,19,23-24,26H,4-5,10-12H2,1-3H3,(H,27,28,29).

What are the key properties of 1-[2-cyclopropyl-3-methyl-4-[(4-methylpyrimidin-2-yl)amino]-6-(1,2,3,6-tetrahydropyridin-4-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone?

1-[2-cyclopropyl-3-methyl-4-[(4-methylpyrimidin-2-yl)amino]-6-(1,2,3,6-tetrahydropyridin-4-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone has a molecular weight of 417.56 g/mol, XLogP of 4.10, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-cyclopropyl-3-methyl-4-[(4-methylpyrimidin-2-yl)amino]-6-(1,2,3,6-tetrahydropyridin-4-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone is sourced from PubChem (CID 123812373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).