4-[[2-(4-amino-4-methylpiperidin-1-yl)-3H-imidazo[4,5-b]pyrazin-5-yl]sulfanyl]-3-(trifluoromethyl)benzonitrile;1-[5-(2,4-difluorophenyl)sulfanyl-3H-imidazo[4,5-b]pyrazin-2-yl]-4-methylpiperidin-4-amine;piperidin-4-amine

C41H48F5N15S2 — CID 175258289

About 4-[[2-(4-amino-4-methylpiperidin-1-yl)-3H-imidazo[4,5-b]pyrazin-5-yl]sulfanyl]-3-(trifluoromethyl)benzonitrile;1-[5-(2,4-difluorophenyl)sulfanyl-3H-imidazo[4,5-b]pyrazin-2-yl]-4-methylpiperidin-4-amine;piperidin-4-amine

4-[[2-(4-amino-4-methylpiperidin-1-yl)-3H-imidazo[4,5-b]pyrazin-5-yl]sulfanyl]-3-(trifluoromethyl)benzonitrile;1-[5-(2,4-difluorophenyl)sulfanyl-3H-imidazo[4,5-b]pyrazin-2-yl]-4-methylpiperidin-4-amine;piperidin-4-amine (PubChem CID 175258289) has the molecular formula C41H48F5N15S2 and a molecular weight of 910.06 g/mol. Its IUPAC name is 4-[[2-(4-amino-4-methylpiperidin-1-yl)-3H-imidazo[4,5-b]pyrazin-5-yl]sulfanyl]-3-(trifluoromethyl)benzonitrile;1-[5-(2,4-difluorophenyl)sulfanyl-3H-imidazo[4,5-b]pyrazin-2-yl]-4-methylpiperidin-4-amine;piperidin-4-amine.

Molecular Properties

• Compound Name: 4-[[2-(4-amino-4-methylpiperidin-1-yl)-3H-imidazo[4,5-b]pyrazin-5-yl]sulfanyl]-3-(trifluoromethyl)benzonitrile;1-[5-(2,4-difluorophenyl)sulfanyl-3H-imidazo[4,5-b]pyrazin-2-yl]-4-methylpiperidin-4-amine;piperidin-4-amine
• PubChem CID: 175258289
• Molecular Formula: C41H48F5N15S2
• Molecular Weight: 910.06 g/mol
• Exact Mass: 909.36
• IUPAC Name: 4-[[2-(4-amino-4-methylpiperidin-1-yl)-3H-imidazo[4,5-b]pyrazin-5-yl]sulfanyl]-3-(trifluoromethyl)benzonitrile;1-[5-(2,4-difluorophenyl)sulfanyl-3H-imidazo[4,5-b]pyrazin-2-yl]-4-methylpiperidin-4-amine;piperidin-4-amine
• SMILES: CC1(N)CCN(c2nc3ncc(Sc4ccc(C#N)cc4C(F)(F)F)nc3[nH]2)CC1.CC1(N)CCN(c2nc3ncc(Sc4ccc(F)cc4F)nc3[nH]2)CC1.NC1CCNCC1
• InChI: InChI=1S/C19H18F3N7S.C17H18F2N6S.C5H12N2/c1-18(24)4-6-29(7-5-18)17-27-15-16(28-17)26-14(10-25-15)30-13-3-2-11(9-23)8-12(13)19(20,21)22;1-17(20)4-6-25(7-5-17)16-23-14-15(24-16)22-13(9-21-14)26-12-3-2-10(18)8-11(12)19;6-5-1-3-7-4-2-5/h2-3,8,10H,4-7,24H2,1H3,(H,25,26,27,28);2-3,8-9H,4-7,20H2,1H3,(H,21,22,23,24);5,7H,1-4,6H2
• InChIKey: OCSKZTCHTKNQHI-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 229.28 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 6
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	910.06
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-amino-4-methylpiperidin-1-yl)-3H-imidazo[4,5-b]pyrazin-5-yl]sulfanyl]-3-(trifluoromethyl)benzonitrile;1-[5-(2,4-difluorophenyl)sulfanyl-3H-imidazo[4,5-b]pyrazin-2-yl]-4-methylpiperidin-4-amine;piperidin-4-amine?

The IUPAC name of 4-[[2-(4-amino-4-methylpiperidin-1-yl)-3H-imidazo[4,5-b]pyrazin-5-yl]sulfanyl]-3-(trifluoromethyl)benzonitrile;1-[5-(2,4-difluorophenyl)sulfanyl-3H-imidazo[4,5-b]pyrazin-2-yl]-4-methylpiperidin-4-amine;piperidin-4-amine (CID 175258289) is 4-[[2-(4-amino-4-methylpiperidin-1-yl)-3H-imidazo[4,5-b]pyrazin-5-yl]sulfanyl]-3-(trifluoromethyl)benzonitrile;1-[5-(2,4-difluorophenyl)sulfanyl-3H-imidazo[4,5-b]pyrazin-2-yl]-4-methylpiperidin-4-amine;piperidin-4-amine.

What is the SMILES notation for 4-[[2-(4-amino-4-methylpiperidin-1-yl)-3H-imidazo[4,5-b]pyrazin-5-yl]sulfanyl]-3-(trifluoromethyl)benzonitrile;1-[5-(2,4-difluorophenyl)sulfanyl-3H-imidazo[4,5-b]pyrazin-2-yl]-4-methylpiperidin-4-amine;piperidin-4-amine?

The canonical SMILES for 4-[[2-(4-amino-4-methylpiperidin-1-yl)-3H-imidazo[4,5-b]pyrazin-5-yl]sulfanyl]-3-(trifluoromethyl)benzonitrile;1-[5-(2,4-difluorophenyl)sulfanyl-3H-imidazo[4,5-b]pyrazin-2-yl]-4-methylpiperidin-4-amine;piperidin-4-amine is CC1(N)CCN(c2nc3ncc(Sc4ccc(C#N)cc4C(F)(F)F)nc3[nH]2)CC1.CC1(N)CCN(c2nc3ncc(Sc4ccc(F)cc4F)nc3[nH]2)CC1.NC1CCNCC1.

What is the InChIKey of 4-[[2-(4-amino-4-methylpiperidin-1-yl)-3H-imidazo[4,5-b]pyrazin-5-yl]sulfanyl]-3-(trifluoromethyl)benzonitrile;1-[5-(2,4-difluorophenyl)sulfanyl-3H-imidazo[4,5-b]pyrazin-2-yl]-4-methylpiperidin-4-amine;piperidin-4-amine?

The InChIKey is OCSKZTCHTKNQHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N7S.C17H18F2N6S.C5H12N2/c1-18(24)4-6-29(7-5-18)17-27-15-16(28-17)26-14(10-25-15)30-13-3-2-11(9-23)8-12(13)19(20,21)22;1-17(20)4-6-25(7-5-17)16-23-14-15(24-16)22-13(9-21-14)26-12-3-2-10(18)8-11(12)19;6-5-1-3-7-4-2-5/h2-3,8,10H,4-7,24H2,1H3,(H,25,26,27,28);2-3,8-9H,4-7,20H2,1H3,(H,21,22,23,24);5,7H,1-4,6H2.

What are the key properties of 4-[[2-(4-amino-4-methylpiperidin-1-yl)-3H-imidazo[4,5-b]pyrazin-5-yl]sulfanyl]-3-(trifluoromethyl)benzonitrile;1-[5-(2,4-difluorophenyl)sulfanyl-3H-imidazo[4,5-b]pyrazin-2-yl]-4-methylpiperidin-4-amine;piperidin-4-amine?

4-[[2-(4-amino-4-methylpiperidin-1-yl)-3H-imidazo[4,5-b]pyrazin-5-yl]sulfanyl]-3-(trifluoromethyl)benzonitrile;1-[5-(2,4-difluorophenyl)sulfanyl-3H-imidazo[4,5-b]pyrazin-2-yl]-4-methylpiperidin-4-amine;piperidin-4-amine has a molecular weight of 910.06 g/mol, XLogP of 6.51, 6 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-(4-amino-4-methylpiperidin-1-yl)-3H-imidazo[4,5-b]pyrazin-5-yl]sulfanyl]-3-(trifluoromethyl)benzonitrile;1-[5-(2,4-difluorophenyl)sulfanyl-3H-imidazo[4,5-b]pyrazin-2-yl]-4-methylpiperidin-4-amine;piperidin-4-amine is sourced from PubChem (CID 175258289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).