1-[(3R)-3-[4-(methylamino)-7-(4-methyl-1,3-thiazole-5-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]piperidin-1-yl]ethanone

C20H26N6O2S — CID 92623662

About 1-[(3R)-3-[4-(methylamino)-7-(4-methyl-1,3-thiazole-5-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]piperidin-1-yl]ethanone

1-[(3R)-3-[4-(methylamino)-7-(4-methyl-1,3-thiazole-5-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]piperidin-1-yl]ethanone (PubChem CID 92623662) has the molecular formula C20H26N6O2S and a molecular weight of 414.54 g/mol. Its IUPAC name is 1-[(3R)-3-[4-(methylamino)-7-(4-methyl-1,3-thiazole-5-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(3R)-3-[4-(methylamino)-7-(4-methyl-1,3-thiazole-5-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]piperidin-1-yl]ethanone
• PubChem CID: 92623662
• Molecular Formula: C20H26N6O2S
• Molecular Weight: 414.54 g/mol
• Exact Mass: 414.18
• IUPAC Name: 1-[(3R)-3-[4-(methylamino)-7-(4-methyl-1,3-thiazole-5-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]piperidin-1-yl]ethanone
• SMILES: CNc1nc([C@@H]2CCCN(C(C)=O)C2)nc2c1CCN(C(=O)c1scnc1C)C2
• InChI: InChI=1S/C20H26N6O2S/c1-12-17(29-11-22-12)20(28)26-8-6-15-16(10-26)23-18(24-19(15)21-3)14-5-4-7-25(9-14)13(2)27/h11,14H,4-10H2,1-3H3,(H,21,23,24)/t14-/m1/s1
• InChIKey: TXRBAPJPYGSMTG-CQSZACIVSA-N
• XLogP: 2.21
• TPSA: 91.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.54
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[4-(methylamino)-7-(4-methyl-1,3-thiazole-5-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]piperidin-1-yl]ethanone?

The IUPAC name of 1-[(3R)-3-[4-(methylamino)-7-(4-methyl-1,3-thiazole-5-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]piperidin-1-yl]ethanone (CID 92623662) is 1-[(3R)-3-[4-(methylamino)-7-(4-methyl-1,3-thiazole-5-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]piperidin-1-yl]ethanone.

What is the SMILES notation for 1-[(3R)-3-[4-(methylamino)-7-(4-methyl-1,3-thiazole-5-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]piperidin-1-yl]ethanone?

The canonical SMILES for 1-[(3R)-3-[4-(methylamino)-7-(4-methyl-1,3-thiazole-5-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]piperidin-1-yl]ethanone is CNc1nc([C@@H]2CCCN(C(C)=O)C2)nc2c1CCN(C(=O)c1scnc1C)C2.

What is the InChIKey of 1-[(3R)-3-[4-(methylamino)-7-(4-methyl-1,3-thiazole-5-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]piperidin-1-yl]ethanone?

The InChIKey is TXRBAPJPYGSMTG-CQSZACIVSA-N. The full InChI is InChI=1S/C20H26N6O2S/c1-12-17(29-11-22-12)20(28)26-8-6-15-16(10-26)23-18(24-19(15)21-3)14-5-4-7-25(9-14)13(2)27/h11,14H,4-10H2,1-3H3,(H,21,23,24)/t14-/m1/s1.

What are the key properties of 1-[(3R)-3-[4-(methylamino)-7-(4-methyl-1,3-thiazole-5-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]piperidin-1-yl]ethanone?

1-[(3R)-3-[4-(methylamino)-7-(4-methyl-1,3-thiazole-5-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]piperidin-1-yl]ethanone has a molecular weight of 414.54 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-3-[4-(methylamino)-7-(4-methyl-1,3-thiazole-5-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 92623662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).