2-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-pyrimidin-4-ylbenzamide

C25H29N5O2 — CID 155550541

About 2-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-pyrimidin-4-ylbenzamide

2-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-pyrimidin-4-ylbenzamide (PubChem CID 155550541) has the molecular formula C25H29N5O2 and a molecular weight of 431.54 g/mol. Its IUPAC name is 2-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-pyrimidin-4-ylbenzamide.

Molecular Properties

• Compound Name: 2-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-pyrimidin-4-ylbenzamide
• PubChem CID: 155550541
• Molecular Formula: C25H29N5O2
• Molecular Weight: 431.54 g/mol
• Exact Mass: 431.23
• IUPAC Name: 2-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-pyrimidin-4-ylbenzamide
• SMILES: COc1cccc([C@@H](C)NC(=O)c2ccc(-c3ccncn3)cc2N2CC[C@@H](CN)C2)c1
• InChI: InChI=1S/C25H29N5O2/c1-17(19-4-3-5-21(12-19)32-2)29-25(31)22-7-6-20(23-8-10-27-16-28-23)13-24(22)30-11-9-18(14-26)15-30/h3-8,10,12-13,16-18H,9,11,14-15,26H2,1-2H3,(H,29,31)/t17-,18+/m1/s1
• InChIKey: PKLARINHGWEPSR-MSOLQXFVSA-N
• XLogP: 3.43
• TPSA: 93.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.54
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-pyrimidin-4-ylbenzamide?

The IUPAC name of 2-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-pyrimidin-4-ylbenzamide (CID 155550541) is 2-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-pyrimidin-4-ylbenzamide.

What is the SMILES notation for 2-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-pyrimidin-4-ylbenzamide?

The canonical SMILES for 2-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-pyrimidin-4-ylbenzamide is COc1cccc([C@@H](C)NC(=O)c2ccc(-c3ccncn3)cc2N2CC[C@@H](CN)C2)c1.

What is the InChIKey of 2-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-pyrimidin-4-ylbenzamide?

The InChIKey is PKLARINHGWEPSR-MSOLQXFVSA-N. The full InChI is InChI=1S/C25H29N5O2/c1-17(19-4-3-5-21(12-19)32-2)29-25(31)22-7-6-20(23-8-10-27-16-28-23)13-24(22)30-11-9-18(14-26)15-30/h3-8,10,12-13,16-18H,9,11,14-15,26H2,1-2H3,(H,29,31)/t17-,18+/m1/s1.

What are the key properties of 2-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-pyrimidin-4-ylbenzamide?

2-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-pyrimidin-4-ylbenzamide has a molecular weight of 431.54 g/mol, XLogP of 3.43, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-pyrimidin-4-ylbenzamide is sourced from PubChem (CID 155550541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).