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

C25H35N5O2 — CID 95836526

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

1-[(2R)-2-[7-methyl-4-[(2-propan-2-yloxyphenyl)methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]piperidin-1-yl]ethanone (PubChem CID 95836526) has the molecular formula C25H35N5O2 and a molecular weight of 437.59 g/mol. Its IUPAC name is 1-[(2R)-2-[7-methyl-4-[(2-propan-2-yloxyphenyl)methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(2R)-2-[7-methyl-4-[(2-propan-2-yloxyphenyl)methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]piperidin-1-yl]ethanone
• PubChem CID: 95836526
• Molecular Formula: C25H35N5O2
• Molecular Weight: 437.59 g/mol
• Exact Mass: 437.28
• IUPAC Name: 1-[(2R)-2-[7-methyl-4-[(2-propan-2-yloxyphenyl)methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]piperidin-1-yl]ethanone
• SMILES: CC(=O)N1CCCC[C@@H]1c1nc2c(c(NCc3ccccc3OC(C)C)n1)CCN(C)C2
• InChI: InChI=1S/C25H35N5O2/c1-17(2)32-23-11-6-5-9-19(23)15-26-24-20-12-14-29(4)16-21(20)27-25(28-24)22-10-7-8-13-30(22)18(3)31/h5-6,9,11,17,22H,7-8,10,12-16H2,1-4H3,(H,26,27,28)/t22-/m1/s1
• InChIKey: ASZZTSADLXVEDI-JOCHJYFZSA-N
• XLogP: 3.94
• TPSA: 70.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.59
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[(2R)-2-[7-methyl-4-[(2-propan-2-yloxyphenyl)methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]piperidin-1-yl]ethanone (CID 95836526) is 1-[(2R)-2-[7-methyl-4-[(2-propan-2-yloxyphenyl)methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]piperidin-1-yl]ethanone.

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

The canonical SMILES for 1-[(2R)-2-[7-methyl-4-[(2-propan-2-yloxyphenyl)methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]piperidin-1-yl]ethanone is CC(=O)N1CCCC[C@@H]1c1nc2c(c(NCc3ccccc3OC(C)C)n1)CCN(C)C2.

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

The InChIKey is ASZZTSADLXVEDI-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H35N5O2/c1-17(2)32-23-11-6-5-9-19(23)15-26-24-20-12-14-29(4)16-21(20)27-25(28-24)22-10-7-8-13-30(22)18(3)31/h5-6,9,11,17,22H,7-8,10,12-16H2,1-4H3,(H,26,27,28)/t22-/m1/s1.

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

1-[(2R)-2-[7-methyl-4-[(2-propan-2-yloxyphenyl)methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]piperidin-1-yl]ethanone has a molecular weight of 437.59 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-2-[7-methyl-4-[(2-propan-2-yloxyphenyl)methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 95836526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).