2-amino-4-[[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxymethyl]pyridine-3-carbonitrile;3-(4-cyclopentyloxypyrazol-1-yl)-5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-amine;3-[4-(3,3-difluorocyclopentyl)oxypyrazol-1-yl]-5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-amine — IUPAC name, SMILES, InChIKey & properties

Name: 2-amino-4-[[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxymethyl]pyridine-3-carbonitrile;3-(4-cyclopentyloxypyrazol-1-yl)-5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-amine;3-[4-(3,3-difluorocyclopentyl)oxypyrazol-1-yl]-5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-amine — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 2-amino-4-[[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxymethyl]pyridine-3-carbonitrile;3-(4-cyclopentyloxypyrazol-1-yl)-5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-amine;3-[4-(3,3-difluorocyclopentyl)oxypyrazol-1-yl]-5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-amine

2-amino-4-[[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxymethyl]pyridine-3-carbonitrile;3-(4-cyclopentyloxypyrazol-1-yl)-5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-amine;3-[4-(3,3-difluorocyclopentyl)oxypyrazol-1-yl]-5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-amine (PubChem CID 167709828) has the molecular formula C68H77F2N19O3 and a molecular weight of 1246.49 g/mol. Its IUPAC name is 2-amino-4-[[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxymethyl]pyridine-3-carbonitrile;3-(4-cyclopentyloxypyrazol-1-yl)-5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-amine;3-[4-(3,3-difluorocyclopentyl)oxypyrazol-1-yl]-5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-amine.

Molecular Properties

Compound Name	2-amino-4-[[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxymethyl]pyridine-3-carbonitrile;3-(4-cyclopentyloxypyrazol-1-yl)-5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-amine;3-[4-(3,3-difluorocyclopentyl)oxypyrazol-1-yl]-5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-amine
PubChem CID	167709828
Molecular Formula	C68H77F2N19O3
Molecular Weight	1246.49 g/mol
Exact Mass	1245.64
IUPAC Name	2-amino-4-[[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxymethyl]pyridine-3-carbonitrile;3-(4-cyclopentyloxypyrazol-1-yl)-5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-amine;3-[4-(3,3-difluorocyclopentyl)oxypyrazol-1-yl]-5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-amine
SMILES	Cc1cc(-c2cnc(N)c(-n3cc(OC4CCC(F)(F)C4)cn3)n2)cc2c1CCN(C)C2.Cc1cc(-c2cnc(N)c(-n3cc(OC4CCCC4)cn3)n2)cc2c1CCN(C)C2.Cc1cc(-c2cnc(N)c(OCc3ccnc(N)c3C#N)n2)cc2c1CCN(C)C2
InChI	InChI=1S/C23H26F2N6O.C23H28N6O.C22H23N7O/c1-14-7-15(8-16-12-30(2)6-4-19(14)16)20-11-27-21(26)22(29-20)31-13-18(10-28-31)32-17-3-5-23(24,25)9-17;1-15-9-16(10-17-13-28(2)8-7-20(15)17)21-12-25-22(24)23(27-21)29-14-19(11-26-29)30-18-5-3-4-6-18;1-13-7-15(8-16-11-29(2)6-4-17(13)16)19-10-27-21(25)22(28-19)30-12-14-3-5-26-20(24)18(14)9-23/h7-8,10-11,13,17H,3-6,9,12H2,1-2H3,(H2,26,27);9-12,14,18H,3-8,13H2,1-2H3,(H2,24,25);3,5,7-8,10H,4,6,11-12H2,1-2H3,(H2,24,26)(H2,25,27)
InChIKey	ZQRQNZKTWDRMRT-UHFFFAOYSA-N
XLogP	9.75
TPSA	291.15 Å²
H-Bond Donors	4
H-Bond Acceptors	22
Rotatable Bonds	12
Heavy Atoms	92
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1246.49
LogP ≤ 5	9.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	22

Analyze 2-amino-4-[[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxymethyl]pyridine-3-carbonitrile;3-(4-cyclopentyloxypyrazol-1-yl)-5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-amine;3-[4-(3,3-difluorocyclopentyl)oxypyrazol-1-yl]-5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxymethyl]pyridine-3-carbonitrile;3-(4-cyclopentyloxypyrazol-1-yl)-5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-amine;3-[4-(3,3-difluorocyclopentyl)oxypyrazol-1-yl]-5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-amine?

The IUPAC name of 2-amino-4-[[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxymethyl]pyridine-3-carbonitrile;3-(4-cyclopentyloxypyrazol-1-yl)-5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-amine;3-[4-(3,3-difluorocyclopentyl)oxypyrazol-1-yl]-5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-amine (CID 167709828) is 2-amino-4-[[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxymethyl]pyridine-3-carbonitrile;3-(4-cyclopentyloxypyrazol-1-yl)-5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-amine;3-[4-(3,3-difluorocyclopentyl)oxypyrazol-1-yl]-5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-amine.

What is the SMILES notation for 2-amino-4-[[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxymethyl]pyridine-3-carbonitrile;3-(4-cyclopentyloxypyrazol-1-yl)-5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-amine;3-[4-(3,3-difluorocyclopentyl)oxypyrazol-1-yl]-5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-amine?

The canonical SMILES for 2-amino-4-[[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxymethyl]pyridine-3-carbonitrile;3-(4-cyclopentyloxypyrazol-1-yl)-5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-amine;3-[4-(3,3-difluorocyclopentyl)oxypyrazol-1-yl]-5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-amine is Cc1cc(-c2cnc(N)c(-n3cc(OC4CCC(F)(F)C4)cn3)n2)cc2c1CCN(C)C2.Cc1cc(-c2cnc(N)c(-n3cc(OC4CCCC4)cn3)n2)cc2c1CCN(C)C2.Cc1cc(-c2cnc(N)c(OCc3ccnc(N)c3C#N)n2)cc2c1CCN(C)C2.

What is the InChIKey of 2-amino-4-[[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxymethyl]pyridine-3-carbonitrile;3-(4-cyclopentyloxypyrazol-1-yl)-5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-amine;3-[4-(3,3-difluorocyclopentyl)oxypyrazol-1-yl]-5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-amine?

The InChIKey is ZQRQNZKTWDRMRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N6O.C23H28N6O.C22H23N7O/c1-14-7-15(8-16-12-30(2)6-4-19(14)16)20-11-27-21(26)22(29-20)31-13-18(10-28-31)32-17-3-5-23(24,25)9-17;1-15-9-16(10-17-13-28(2)8-7-20(15)17)21-12-25-22(24)23(27-21)29-14-19(11-26-29)30-18-5-3-4-6-18;1-13-7-15(8-16-11-29(2)6-4-17(13)16)19-10-27-21(25)22(28-19)30-12-14-3-5-26-20(24)18(14)9-23/h7-8,10-11,13,17H,3-6,9,12H2,1-2H3,(H2,26,27);9-12,14,18H,3-8,13H2,1-2H3,(H2,24,25);3,5,7-8,10H,4,6,11-12H2,1-2H3,(H2,24,26)(H2,25,27).

What are the key properties of 2-amino-4-[[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxymethyl]pyridine-3-carbonitrile;3-(4-cyclopentyloxypyrazol-1-yl)-5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-amine;3-[4-(3,3-difluorocyclopentyl)oxypyrazol-1-yl]-5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-amine?

Where does this data come from?

All data for 2-amino-4-[[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxymethyl]pyridine-3-carbonitrile;3-(4-cyclopentyloxypyrazol-1-yl)-5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-amine;3-[4-(3,3-difluorocyclopentyl)oxypyrazol-1-yl]-5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-amine is sourced from PubChem (CID 167709828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).