N-(4-methoxyphenyl)-2-[4-(methylamino)-2-[(2S)-pyrrolidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]acetamide

C21H28N6O2 — CID 92625742

About N-(4-methoxyphenyl)-2-[4-(methylamino)-2-[(2S)-pyrrolidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]acetamide

N-(4-methoxyphenyl)-2-[4-(methylamino)-2-[(2S)-pyrrolidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]acetamide (PubChem CID 92625742) has the molecular formula C21H28N6O2 and a molecular weight of 396.50 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-2-[4-(methylamino)-2-[(2S)-pyrrolidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]acetamide.

Molecular Properties

• Compound Name: N-(4-methoxyphenyl)-2-[4-(methylamino)-2-[(2S)-pyrrolidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]acetamide
• PubChem CID: 92625742
• Molecular Formula: C21H28N6O2
• Molecular Weight: 396.50 g/mol
• Exact Mass: 396.23
• IUPAC Name: N-(4-methoxyphenyl)-2-[4-(methylamino)-2-[(2S)-pyrrolidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]acetamide
• SMILES: CNc1nc([C@@H]2CCCN2)nc2c1CN(CC(=O)Nc1ccc(OC)cc1)CC2
• InChI: InChI=1S/C21H28N6O2/c1-22-20-16-12-27(13-19(28)24-14-5-7-15(29-2)8-6-14)11-9-17(16)25-21(26-20)18-4-3-10-23-18/h5-8,18,23H,3-4,9-13H2,1-2H3,(H,24,28)(H,22,25,26)/t18-/m0/s1
• InChIKey: JZBLMSIFUACGEQ-SFHVURJKSA-N
• XLogP: 1.95
• TPSA: 91.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.50
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-(4-methoxyphenyl)-2-[4-(methylamino)-2-[(2S)-pyrrolidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]acetamide (CID 92625742) is N-(4-methoxyphenyl)-2-[4-(methylamino)-2-[(2S)-pyrrolidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]acetamide.

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

The canonical SMILES for N-(4-methoxyphenyl)-2-[4-(methylamino)-2-[(2S)-pyrrolidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]acetamide is CNc1nc([C@@H]2CCCN2)nc2c1CN(CC(=O)Nc1ccc(OC)cc1)CC2.

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

The InChIKey is JZBLMSIFUACGEQ-SFHVURJKSA-N. The full InChI is InChI=1S/C21H28N6O2/c1-22-20-16-12-27(13-19(28)24-14-5-7-15(29-2)8-6-14)11-9-17(16)25-21(26-20)18-4-3-10-23-18/h5-8,18,23H,3-4,9-13H2,1-2H3,(H,24,28)(H,22,25,26)/t18-/m0/s1.

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

N-(4-methoxyphenyl)-2-[4-(methylamino)-2-[(2S)-pyrrolidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]acetamide has a molecular weight of 396.50 g/mol, XLogP of 1.95, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-methoxyphenyl)-2-[4-(methylamino)-2-[(2S)-pyrrolidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]acetamide is sourced from PubChem (CID 92625742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).