2-[(3S)-3-[6-acetyl-4-(methylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]-N-(4-methoxyphenyl)acetamide

C23H30N6O3 — CID 125002506

About 2-[(3S)-3-[6-acetyl-4-(methylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]-N-(4-methoxyphenyl)acetamide

2-[(3S)-3-[6-acetyl-4-(methylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]-N-(4-methoxyphenyl)acetamide (PubChem CID 125002506) has the molecular formula C23H30N6O3 and a molecular weight of 438.53 g/mol. Its IUPAC name is 2-[(3S)-3-[6-acetyl-4-(methylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(3S)-3-[6-acetyl-4-(methylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]-N-(4-methoxyphenyl)acetamide
• PubChem CID: 125002506
• Molecular Formula: C23H30N6O3
• Molecular Weight: 438.53 g/mol
• Exact Mass: 438.24
• IUPAC Name: 2-[(3S)-3-[6-acetyl-4-(methylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]-N-(4-methoxyphenyl)acetamide
• SMILES: CNc1nc([C@H]2CCN(CC(=O)Nc3ccc(OC)cc3)C2)nc2c1CN(C(C)=O)CC2
• InChI: InChI=1S/C23H30N6O3/c1-15(30)29-11-9-20-19(13-29)23(24-2)27-22(26-20)16-8-10-28(12-16)14-21(31)25-17-4-6-18(32-3)7-5-17/h4-7,16H,8-14H2,1-3H3,(H,25,31)(H,24,26,27)/t16-/m0/s1
• InChIKey: SKWCNLWFMBEOOF-INIZCTEOSA-N
• XLogP: 1.86
• TPSA: 99.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.53
LogP ≤ 5	1.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[(3S)-3-[6-acetyl-4-(methylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]-N-(4-methoxyphenyl)acetamide (CID 125002506) is 2-[(3S)-3-[6-acetyl-4-(methylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]-N-(4-methoxyphenyl)acetamide.

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

The canonical SMILES for 2-[(3S)-3-[6-acetyl-4-(methylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]-N-(4-methoxyphenyl)acetamide is CNc1nc([C@H]2CCN(CC(=O)Nc3ccc(OC)cc3)C2)nc2c1CN(C(C)=O)CC2.

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

The InChIKey is SKWCNLWFMBEOOF-INIZCTEOSA-N. The full InChI is InChI=1S/C23H30N6O3/c1-15(30)29-11-9-20-19(13-29)23(24-2)27-22(26-20)16-8-10-28(12-16)14-21(31)25-17-4-6-18(32-3)7-5-17/h4-7,16H,8-14H2,1-3H3,(H,25,31)(H,24,26,27)/t16-/m0/s1.

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

2-[(3S)-3-[6-acetyl-4-(methylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]-N-(4-methoxyphenyl)acetamide has a molecular weight of 438.53 g/mol, XLogP of 1.86, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-3-[6-acetyl-4-(methylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 125002506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).