N-[4-[4-(aminomethyl)piperidin-1-yl]-3-ethylphenyl]-3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-amine;hydrochloride

C27H31ClF2N6O — CID 175885067

About N-[4-[4-(aminomethyl)piperidin-1-yl]-3-ethylphenyl]-3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-amine;hydrochloride

N-[4-[4-(aminomethyl)piperidin-1-yl]-3-ethylphenyl]-3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-amine;hydrochloride (PubChem CID 175885067) has the molecular formula C27H31ClF2N6O and a molecular weight of 529.04 g/mol. Its IUPAC name is N-[4-[4-(aminomethyl)piperidin-1-yl]-3-ethylphenyl]-3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-amine;hydrochloride.

Molecular Properties

• Compound Name: N-[4-[4-(aminomethyl)piperidin-1-yl]-3-ethylphenyl]-3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-amine;hydrochloride
• PubChem CID: 175885067
• Molecular Formula: C27H31ClF2N6O
• Molecular Weight: 529.04 g/mol
• Exact Mass: 528.22
• IUPAC Name: N-[4-[4-(aminomethyl)piperidin-1-yl]-3-ethylphenyl]-3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-amine;hydrochloride
• SMILES: CCc1cc(Nc2nccn3c(-c4ccc(OC)c(F)c4F)cnc23)ccc1N1CCC(CN)CC1.Cl
• InChI: InChI=1S/C27H30F2N6O.ClH/c1-3-18-14-19(4-6-21(18)34-11-8-17(15-30)9-12-34)33-26-27-32-16-22(35(27)13-10-31-26)20-5-7-23(36-2)25(29)24(20)28;/h4-7,10,13-14,16-17H,3,8-9,11-12,15,30H2,1-2H3,(H,31,33);1H
• InChIKey: NJCWVDAUTQYEQO-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 80.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.04
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(aminomethyl)piperidin-1-yl]-3-ethylphenyl]-3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-amine;hydrochloride?

The IUPAC name of N-[4-[4-(aminomethyl)piperidin-1-yl]-3-ethylphenyl]-3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-amine;hydrochloride (CID 175885067) is N-[4-[4-(aminomethyl)piperidin-1-yl]-3-ethylphenyl]-3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-amine;hydrochloride.

What is the SMILES notation for N-[4-[4-(aminomethyl)piperidin-1-yl]-3-ethylphenyl]-3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-amine;hydrochloride?

The canonical SMILES for N-[4-[4-(aminomethyl)piperidin-1-yl]-3-ethylphenyl]-3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-amine;hydrochloride is CCc1cc(Nc2nccn3c(-c4ccc(OC)c(F)c4F)cnc23)ccc1N1CCC(CN)CC1.Cl.

What is the InChIKey of N-[4-[4-(aminomethyl)piperidin-1-yl]-3-ethylphenyl]-3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-amine;hydrochloride?

The InChIKey is NJCWVDAUTQYEQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F2N6O.ClH/c1-3-18-14-19(4-6-21(18)34-11-8-17(15-30)9-12-34)33-26-27-32-16-22(35(27)13-10-31-26)20-5-7-23(36-2)25(29)24(20)28;/h4-7,10,13-14,16-17H,3,8-9,11-12,15,30H2,1-2H3,(H,31,33);1H.

What are the key properties of N-[4-[4-(aminomethyl)piperidin-1-yl]-3-ethylphenyl]-3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-amine;hydrochloride?

N-[4-[4-(aminomethyl)piperidin-1-yl]-3-ethylphenyl]-3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-amine;hydrochloride has a molecular weight of 529.04 g/mol, XLogP of 5.59, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-(aminomethyl)piperidin-1-yl]-3-ethylphenyl]-3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-amine;hydrochloride is sourced from PubChem (CID 175885067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).