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

C26H36N6O — CID 125007493

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

1-[(3R)-3-[4-(methylamino)-6-[(2-piperidin-1-ylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone (PubChem CID 125007493) has the molecular formula C26H36N6O and a molecular weight of 448.62 g/mol. Its IUPAC name is 1-[(3R)-3-[4-(methylamino)-6-[(2-piperidin-1-ylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(3R)-3-[4-(methylamino)-6-[(2-piperidin-1-ylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone
• PubChem CID: 125007493
• Molecular Formula: C26H36N6O
• Molecular Weight: 448.62 g/mol
• Exact Mass: 448.30
• IUPAC Name: 1-[(3R)-3-[4-(methylamino)-6-[(2-piperidin-1-ylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone
• SMILES: CNc1nc([C@@H]2CCN(C(C)=O)C2)nc2c1CN(Cc1ccccc1N1CCCCC1)CC2
• InChI: InChI=1S/C26H36N6O/c1-19(33)32-15-10-21(17-32)25-28-23-11-14-30(18-22(23)26(27-2)29-25)16-20-8-4-5-9-24(20)31-12-6-3-7-13-31/h4-5,8-9,21H,3,6-7,10-18H2,1-2H3,(H,27,28,29)/t21-/m1/s1
• InChIKey: UNYGZCGLYCBAOZ-OAQYLSRUSA-N
• XLogP: 3.40
• TPSA: 64.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.62
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[(3R)-3-[4-(methylamino)-6-[(2-piperidin-1-ylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone (CID 125007493) is 1-[(3R)-3-[4-(methylamino)-6-[(2-piperidin-1-ylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone.

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

The canonical SMILES for 1-[(3R)-3-[4-(methylamino)-6-[(2-piperidin-1-ylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone is CNc1nc([C@@H]2CCN(C(C)=O)C2)nc2c1CN(Cc1ccccc1N1CCCCC1)CC2.

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

The InChIKey is UNYGZCGLYCBAOZ-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H36N6O/c1-19(33)32-15-10-21(17-32)25-28-23-11-14-30(18-22(23)26(27-2)29-25)16-20-8-4-5-9-24(20)31-12-6-3-7-13-31/h4-5,8-9,21H,3,6-7,10-18H2,1-2H3,(H,27,28,29)/t21-/m1/s1.

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

1-[(3R)-3-[4-(methylamino)-6-[(2-piperidin-1-ylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone has a molecular weight of 448.62 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-3-[4-(methylamino)-6-[(2-piperidin-1-ylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 125007493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).