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

C23H31N5O2 — CID 125017318

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

1-[(3S)-3-[7-[(2-methoxy-4-methylphenyl)methyl]-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone (PubChem CID 125017318) has the molecular formula C23H31N5O2 and a molecular weight of 409.53 g/mol. Its IUPAC name is 1-[(3S)-3-[7-[(2-methoxy-4-methylphenyl)methyl]-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(3S)-3-[7-[(2-methoxy-4-methylphenyl)methyl]-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone
• PubChem CID: 125017318
• Molecular Formula: C23H31N5O2
• Molecular Weight: 409.53 g/mol
• Exact Mass: 409.25
• IUPAC Name: 1-[(3S)-3-[7-[(2-methoxy-4-methylphenyl)methyl]-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone
• SMILES: CNc1nc([C@H]2CCN(C(C)=O)C2)nc2c1CCN(Cc1ccc(C)cc1OC)C2
• InChI: InChI=1S/C23H31N5O2/c1-15-5-6-17(21(11-15)30-4)12-27-9-8-19-20(14-27)25-22(26-23(19)24-3)18-7-10-28(13-18)16(2)29/h5-6,11,18H,7-10,12-14H2,1-4H3,(H,24,25,26)/t18-/m0/s1
• InChIKey: XGQDXKPYFNBTPG-SFHVURJKSA-N
• XLogP: 2.73
• TPSA: 70.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.53
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[(3S)-3-[7-[(2-methoxy-4-methylphenyl)methyl]-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone (CID 125017318) is 1-[(3S)-3-[7-[(2-methoxy-4-methylphenyl)methyl]-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone.

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

The canonical SMILES for 1-[(3S)-3-[7-[(2-methoxy-4-methylphenyl)methyl]-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone is CNc1nc([C@H]2CCN(C(C)=O)C2)nc2c1CCN(Cc1ccc(C)cc1OC)C2.

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

The InChIKey is XGQDXKPYFNBTPG-SFHVURJKSA-N. The full InChI is InChI=1S/C23H31N5O2/c1-15-5-6-17(21(11-15)30-4)12-27-9-8-19-20(14-27)25-22(26-23(19)24-3)18-7-10-28(13-18)16(2)29/h5-6,11,18H,7-10,12-14H2,1-4H3,(H,24,25,26)/t18-/m0/s1.

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

1-[(3S)-3-[7-[(2-methoxy-4-methylphenyl)methyl]-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone has a molecular weight of 409.53 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-3-[7-[(2-methoxy-4-methylphenyl)methyl]-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 125017318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).