(3S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidin-3-amine

C25H33N5O2 — CID 28850381

About (3S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidin-3-amine

(3S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidin-3-amine (PubChem CID 28850381) has the molecular formula C25H33N5O2 and a molecular weight of 435.57 g/mol. Its IUPAC name is (3S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidin-3-amine.

Molecular Properties

• Compound Name: (3S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidin-3-amine
• PubChem CID: 28850381
• Molecular Formula: C25H33N5O2
• Molecular Weight: 435.57 g/mol
• Exact Mass: 435.26
• IUPAC Name: (3S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidin-3-amine
• SMILES: COc1ccc(CCN(C)[C@H]2CCCN(Cc3cccn3-c3ncccn3)C2)cc1OC
• InChI: InChI=1S/C25H33N5O2/c1-28(16-11-20-9-10-23(31-2)24(17-20)32-3)21-7-4-14-29(18-21)19-22-8-5-15-30(22)25-26-12-6-13-27-25/h5-6,8-10,12-13,15,17,21H,4,7,11,14,16,18-19H2,1-3H3/t21-/m0/s1
• InChIKey: CMQGASSUSPJRPI-NRFANRHFSA-N
• XLogP: 3.42
• TPSA: 55.65 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.57
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidin-3-amine?

The IUPAC name of (3S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidin-3-amine (CID 28850381) is (3S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidin-3-amine.

What is the SMILES notation for (3S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidin-3-amine?

The canonical SMILES for (3S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidin-3-amine is COc1ccc(CCN(C)[C@H]2CCCN(Cc3cccn3-c3ncccn3)C2)cc1OC.

What is the InChIKey of (3S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidin-3-amine?

The InChIKey is CMQGASSUSPJRPI-NRFANRHFSA-N. The full InChI is InChI=1S/C25H33N5O2/c1-28(16-11-20-9-10-23(31-2)24(17-20)32-3)21-7-4-14-29(18-21)19-22-8-5-15-30(22)25-26-12-6-13-27-25/h5-6,8-10,12-13,15,17,21H,4,7,11,14,16,18-19H2,1-3H3/t21-/m0/s1.

What are the key properties of (3S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidin-3-amine?

(3S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidin-3-amine has a molecular weight of 435.57 g/mol, XLogP of 3.42, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidin-3-amine is sourced from PubChem (CID 28850381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).