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

C26H31N5O2 — CID 155531372

IUPAC2-[(3S)-3-(aminomethyl)piperidin-1-yl]-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-pyrimidin-4-ylbenzamide
SMILESCOc1cccc([C@@H](C)NC(=O)c2ccc(-c3ccncn3)cc2N2CCC[C@@H](CN)C2)c1
InChIInChI=1S/C26H31N5O2/c1-18(20-6-3-7-22(13-20)33-2)30-26(32)23-9-8-21(24-10-11-28-17-29-24)14-25(23)31-12-4-5-19(15-27)16-31/h3,6-11,13-14,17-19H,4-5,12,15-16,27H2,1-2H3,(H,30,32)/t18-,19+/m1/s1
InChIKeyGVEIJKANJLOMJH-MOPGFXCFSA-N
MW445.57 g/mol
LogP3.82
Rot. Bonds7

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

2-[(3S)-3-(aminomethyl)piperidin-1-yl]-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-pyrimidin-4-ylbenzamide (PubChem CID 155531372) has the molecular formula C26H31N5O2 and a molecular weight of 445.57 g/mol. Its IUPAC name is 2-[(3S)-3-(aminomethyl)piperidin-1-yl]-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-pyrimidin-4-ylbenzamide.

Molecular Properties

Compound Name2-[(3S)-3-(aminomethyl)piperidin-1-yl]-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-pyrimidin-4-ylbenzamide
PubChem CID155531372
Molecular FormulaC26H31N5O2
Molecular Weight445.57 g/mol
Exact Mass445.25
IUPAC Name2-[(3S)-3-(aminomethyl)piperidin-1-yl]-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-pyrimidin-4-ylbenzamide
SMILESCOc1cccc([C@@H](C)NC(=O)c2ccc(-c3ccncn3)cc2N2CCC[C@@H](CN)C2)c1
InChIInChI=1S/C26H31N5O2/c1-18(20-6-3-7-22(13-20)33-2)30-26(32)23-9-8-21(24-10-11-28-17-29-24)14-25(23)31-12-4-5-19(15-27)16-31/h3,6-11,13-14,17-19H,4-5,12,15-16,27H2,1-2H3,(H,30,32)/t18-,19+/m1/s1
InChIKeyGVEIJKANJLOMJH-MOPGFXCFSA-N
XLogP3.82
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(3S)-3-(aminomethyl)piperidin-1-yl]-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-pyrimidin-4-ylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-(aminomethyl)piperidin-1-yl]-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-pyrimidin-4-ylbenzamide?
The IUPAC name of 2-[(3S)-3-(aminomethyl)piperidin-1-yl]-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-pyrimidin-4-ylbenzamide (CID 155531372) is 2-[(3S)-3-(aminomethyl)piperidin-1-yl]-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-pyrimidin-4-ylbenzamide.
What is the SMILES notation for 2-[(3S)-3-(aminomethyl)piperidin-1-yl]-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-pyrimidin-4-ylbenzamide?
The canonical SMILES for 2-[(3S)-3-(aminomethyl)piperidin-1-yl]-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-pyrimidin-4-ylbenzamide is COc1cccc([C@@H](C)NC(=O)c2ccc(-c3ccncn3)cc2N2CCC[C@@H](CN)C2)c1.
What is the InChIKey of 2-[(3S)-3-(aminomethyl)piperidin-1-yl]-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-pyrimidin-4-ylbenzamide?
The InChIKey is GVEIJKANJLOMJH-MOPGFXCFSA-N. The full InChI is InChI=1S/C26H31N5O2/c1-18(20-6-3-7-22(13-20)33-2)30-26(32)23-9-8-21(24-10-11-28-17-29-24)14-25(23)31-12-4-5-19(15-27)16-31/h3,6-11,13-14,17-19H,4-5,12,15-16,27H2,1-2H3,(H,30,32)/t18-,19+/m1/s1.
What are the key properties of 2-[(3S)-3-(aminomethyl)piperidin-1-yl]-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-pyrimidin-4-ylbenzamide?
2-[(3S)-3-(aminomethyl)piperidin-1-yl]-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-pyrimidin-4-ylbenzamide has a molecular weight of 445.57 g/mol, XLogP of 3.82, 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)piperidin-1-yl]-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-pyrimidin-4-ylbenzamide is sourced from PubChem (CID 155531372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).