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

C22H29N5O — CID 92622932

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

1-[(2S)-2-[4-(methylamino)-7-[(2-methylphenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone (PubChem CID 92622932) has the molecular formula C22H29N5O and a molecular weight of 379.51 g/mol. Its IUPAC name is 1-[(2S)-2-[4-(methylamino)-7-[(2-methylphenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(2S)-2-[4-(methylamino)-7-[(2-methylphenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone
• PubChem CID: 92622932
• Molecular Formula: C22H29N5O
• Molecular Weight: 379.51 g/mol
• Exact Mass: 379.24
• IUPAC Name: 1-[(2S)-2-[4-(methylamino)-7-[(2-methylphenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone
• SMILES: CNc1nc([C@@H]2CCCN2C(C)=O)nc2c1CCN(Cc1ccccc1C)C2
• InChI: InChI=1S/C22H29N5O/c1-15-7-4-5-8-17(15)13-26-12-10-18-19(14-26)24-22(25-21(18)23-3)20-9-6-11-27(20)16(2)28/h4-5,7-8,20H,6,9-14H2,1-3H3,(H,23,24,25)/t20-/m0/s1
• InChIKey: YDIRUJHTDNEKMT-FQEVSTJZSA-N
• XLogP: 3.07
• TPSA: 61.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	379.51
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[(2S)-2-[4-(methylamino)-7-[(2-methylphenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone (CID 92622932) is 1-[(2S)-2-[4-(methylamino)-7-[(2-methylphenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone.

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

The canonical SMILES for 1-[(2S)-2-[4-(methylamino)-7-[(2-methylphenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone is CNc1nc([C@@H]2CCCN2C(C)=O)nc2c1CCN(Cc1ccccc1C)C2.

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

The InChIKey is YDIRUJHTDNEKMT-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H29N5O/c1-15-7-4-5-8-17(15)13-26-12-10-18-19(14-26)24-22(25-21(18)23-3)20-9-6-11-27(20)16(2)28/h4-5,7-8,20H,6,9-14H2,1-3H3,(H,23,24,25)/t20-/m0/s1.

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

1-[(2S)-2-[4-(methylamino)-7-[(2-methylphenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone has a molecular weight of 379.51 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-[4-(methylamino)-7-[(2-methylphenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 92622932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).