6-[4-[2-(2-aminoethyl)pyrrolidin-1-yl]-3-methylpiperidin-1-yl]-N-[1-(2,4-dichlorophenyl)ethyl]-3-ethanimidoylpyrazin-2-amine;4-[1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]-1,1,1-trifluorobutan-2-ol

C54H72Cl4F3N13O — CID 142303129

IUPAC6-[4-[2-(2-aminoethyl)pyrrolidin-1-yl]-3-methylpiperidin-1-yl]-N-[1-(2,4-dichlorophenyl)ethyl]-3-ethanimidoylpyrazin-2-amine;4-[1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]-1,1,1-trifluorobutan-2-ol
SMILESCc1nn(C(C)c2ccc(Cl)cc2Cl)c2nc(N3CCC(N4CCCC4CCC(O)C(F)(F)F)C(C)C3)cnc12.[H]/N=C(\C)c1ncc(N2CCC(N3CCCC3CCN)C(C)C2)nc1NC(C)c1ccc(Cl)cc1Cl
InChIInChI=1S/C28H35Cl2F3N6O.C26H37Cl2N7/c1-16-15-37(12-10-23(16)38-11-4-5-20(38)7-9-24(40)28(31,32)33)25-14-34-26-17(2)36-39(27(26)35-25)18(3)21-8-6-19(29)13-22(21)30;1-16-15-34(12-9-23(16)35-11-4-5-20(35)8-10-29)24-14-31-25(17(2)30)26(33-24)32-18(3)21-7-6-19(27)13-22(21)28/h6,8,13-14,16,18,20,23-24,40H,4-5,7,9-12,15H2,1-3H3;6-7,13-14,16,18,20,23,30H,4-5,8-12,15,29H2,1-3H3,(H,32,33)/b;30-17+
InChIKeyMAKFZATWVZBVRE-NTNYAFQWSA-N
MW1118.07 g/mol
LogP11.81
Rot. Bonds15

About 6-[4-[2-(2-aminoethyl)pyrrolidin-1-yl]-3-methylpiperidin-1-yl]-N-[1-(2,4-dichlorophenyl)ethyl]-3-ethanimidoylpyrazin-2-amine;4-[1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]-1,1,1-trifluorobutan-2-ol

6-[4-[2-(2-aminoethyl)pyrrolidin-1-yl]-3-methylpiperidin-1-yl]-N-[1-(2,4-dichlorophenyl)ethyl]-3-ethanimidoylpyrazin-2-amine;4-[1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]-1,1,1-trifluorobutan-2-ol (PubChem CID 142303129) has the molecular formula C54H72Cl4F3N13O and a molecular weight of 1118.07 g/mol. Its IUPAC name is 6-[4-[2-(2-aminoethyl)pyrrolidin-1-yl]-3-methylpiperidin-1-yl]-N-[1-(2,4-dichlorophenyl)ethyl]-3-ethanimidoylpyrazin-2-amine;4-[1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]-1,1,1-trifluorobutan-2-ol.

Molecular Properties

Compound Name6-[4-[2-(2-aminoethyl)pyrrolidin-1-yl]-3-methylpiperidin-1-yl]-N-[1-(2,4-dichlorophenyl)ethyl]-3-ethanimidoylpyrazin-2-amine;4-[1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]-1,1,1-trifluorobutan-2-ol
PubChem CID142303129
Molecular FormulaC54H72Cl4F3N13O
Molecular Weight1118.07 g/mol
Exact Mass1115.47
IUPAC Name6-[4-[2-(2-aminoethyl)pyrrolidin-1-yl]-3-methylpiperidin-1-yl]-N-[1-(2,4-dichlorophenyl)ethyl]-3-ethanimidoylpyrazin-2-amine;4-[1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]-1,1,1-trifluorobutan-2-ol
SMILESCc1nn(C(C)c2ccc(Cl)cc2Cl)c2nc(N3CCC(N4CCCC4CCC(O)C(F)(F)F)C(C)C3)cnc12.[H]/N=C(\C)c1ncc(N2CCC(N3CCCC3CCN)C(C)C2)nc1NC(C)c1ccc(Cl)cc1Cl
InChIInChI=1S/C28H35Cl2F3N6O.C26H37Cl2N7/c1-16-15-37(12-10-23(16)38-11-4-5-20(38)7-9-24(40)28(31,32)33)25-14-34-26-17(2)36-39(27(26)35-25)18(3)21-8-6-19(29)13-22(21)30;1-16-15-34(12-9-23(16)35-11-4-5-20(35)8-10-29)24-14-31-25(17(2)30)26(33-24)32-18(3)21-7-6-19(27)13-22(21)28/h6,8,13-14,16,18,20,23-24,40H,4-5,7,9-12,15H2,1-3H3;6-7,13-14,16,18,20,23,30H,4-5,8-12,15,29H2,1-3H3,(H,32,33)/b;30-17+
InChIKeyMAKFZATWVZBVRE-NTNYAFQWSA-N
XLogP11.81
TPSA164.47 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001118.07
LogP ≤ 511.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 6-[4-[2-(2-aminoethyl)pyrrolidin-1-yl]-3-methylpiperidin-1-yl]-N-[1-(2,4-dichlorophenyl)ethyl]-3-ethanimidoylpyrazin-2-amine;4-[1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]-1,1,1-trifluorobutan-2-ol with MolForge

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Related Compounds

US10246462, Example 31
CID 134325041
US10246462, Example 46
CID 134325288
US10246462, Example 89
CID 134335371
US10246462, Example 58
CID 134325293
US10246462, Example 36
CID 134325204
US10246462, Example 65
CID 134335356
US10246462, Example 32
CID 134325128
(2S)-1-[(3R)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]propan-2-ol
CID 134210901
1-[(3R)-3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]propan-2-ol
CID 134210905
1-[3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]propan-2-ol
CID 134210909
(2R)-1-[(3R)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]propan-2-ol
CID 134211231
1-[3-[1-[1-[1-(2,4-Dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-5-[2-(2,4-dichlorophenyl)-2-[6-[3-(1-propan-2-ylpiperidin-3-yl)azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-1-yl]ethyl]piperidin-1-yl]propan-2-ol
CID 134225191

Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-(2-aminoethyl)pyrrolidin-1-yl]-3-methylpiperidin-1-yl]-N-[1-(2,4-dichlorophenyl)ethyl]-3-ethanimidoylpyrazin-2-amine;4-[1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]-1,1,1-trifluorobutan-2-ol?
The IUPAC name of 6-[4-[2-(2-aminoethyl)pyrrolidin-1-yl]-3-methylpiperidin-1-yl]-N-[1-(2,4-dichlorophenyl)ethyl]-3-ethanimidoylpyrazin-2-amine;4-[1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]-1,1,1-trifluorobutan-2-ol (CID 142303129) is 6-[4-[2-(2-aminoethyl)pyrrolidin-1-yl]-3-methylpiperidin-1-yl]-N-[1-(2,4-dichlorophenyl)ethyl]-3-ethanimidoylpyrazin-2-amine;4-[1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]-1,1,1-trifluorobutan-2-ol.
What is the SMILES notation for 6-[4-[2-(2-aminoethyl)pyrrolidin-1-yl]-3-methylpiperidin-1-yl]-N-[1-(2,4-dichlorophenyl)ethyl]-3-ethanimidoylpyrazin-2-amine;4-[1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]-1,1,1-trifluorobutan-2-ol?
The canonical SMILES for 6-[4-[2-(2-aminoethyl)pyrrolidin-1-yl]-3-methylpiperidin-1-yl]-N-[1-(2,4-dichlorophenyl)ethyl]-3-ethanimidoylpyrazin-2-amine;4-[1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]-1,1,1-trifluorobutan-2-ol is Cc1nn(C(C)c2ccc(Cl)cc2Cl)c2nc(N3CCC(N4CCCC4CCC(O)C(F)(F)F)C(C)C3)cnc12.[H]/N=C(\C)c1ncc(N2CCC(N3CCCC3CCN)C(C)C2)nc1NC(C)c1ccc(Cl)cc1Cl.
What is the InChIKey of 6-[4-[2-(2-aminoethyl)pyrrolidin-1-yl]-3-methylpiperidin-1-yl]-N-[1-(2,4-dichlorophenyl)ethyl]-3-ethanimidoylpyrazin-2-amine;4-[1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]-1,1,1-trifluorobutan-2-ol?
The InChIKey is MAKFZATWVZBVRE-NTNYAFQWSA-N. The full InChI is InChI=1S/C28H35Cl2F3N6O.C26H37Cl2N7/c1-16-15-37(12-10-23(16)38-11-4-5-20(38)7-9-24(40)28(31,32)33)25-14-34-26-17(2)36-39(27(26)35-25)18(3)21-8-6-19(29)13-22(21)30;1-16-15-34(12-9-23(16)35-11-4-5-20(35)8-10-29)24-14-31-25(17(2)30)26(33-24)32-18(3)21-7-6-19(27)13-22(21)28/h6,8,13-14,16,18,20,23-24,40H,4-5,7,9-12,15H2,1-3H3;6-7,13-14,16,18,20,23,30H,4-5,8-12,15,29H2,1-3H3,(H,32,33)/b;30-17+.
What are the key properties of 6-[4-[2-(2-aminoethyl)pyrrolidin-1-yl]-3-methylpiperidin-1-yl]-N-[1-(2,4-dichlorophenyl)ethyl]-3-ethanimidoylpyrazin-2-amine;4-[1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]-1,1,1-trifluorobutan-2-ol?
6-[4-[2-(2-aminoethyl)pyrrolidin-1-yl]-3-methylpiperidin-1-yl]-N-[1-(2,4-dichlorophenyl)ethyl]-3-ethanimidoylpyrazin-2-amine;4-[1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]-1,1,1-trifluorobutan-2-ol has a molecular weight of 1118.07 g/mol, XLogP of 11.81, 15 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-(2-aminoethyl)pyrrolidin-1-yl]-3-methylpiperidin-1-yl]-N-[1-(2,4-dichlorophenyl)ethyl]-3-ethanimidoylpyrazin-2-amine;4-[1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]-1,1,1-trifluorobutan-2-ol is sourced from PubChem (CID 142303129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).