3-[7-[5-amino-6-(pyridin-4-ylmethoxy)pyrazin-2-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-tert-butylpropanamide;3-[(2-chloro-4-pyridinyl)methoxy]-5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-amine;5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[(2-methoxy-4-pyridinyl)methoxy]pyrazin-2-amine

C70H81ClN16O5 — CID 167617033

About 3-[7-[5-amino-6-(pyridin-4-ylmethoxy)pyrazin-2-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-tert-butylpropanamide;3-[(2-chloro-4-pyridinyl)methoxy]-5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-amine;5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[(2-methoxy-4-pyridinyl)methoxy]pyrazin-2-amine

3-[7-[5-amino-6-(pyridin-4-ylmethoxy)pyrazin-2-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-tert-butylpropanamide;3-[(2-chloro-4-pyridinyl)methoxy]-5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-amine;5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[(2-methoxy-4-pyridinyl)methoxy]pyrazin-2-amine (PubChem CID 167617033) has the molecular formula C70H81ClN16O5 and a molecular weight of 1261.98 g/mol. Its IUPAC name is 3-[7-[5-amino-6-(pyridin-4-ylmethoxy)pyrazin-2-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-tert-butylpropanamide;3-[(2-chloro-4-pyridinyl)methoxy]-5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-amine;5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[(2-methoxy-4-pyridinyl)methoxy]pyrazin-2-amine.

Molecular Properties

• Compound Name: 3-[7-[5-amino-6-(pyridin-4-ylmethoxy)pyrazin-2-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-tert-butylpropanamide;3-[(2-chloro-4-pyridinyl)methoxy]-5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-amine;5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[(2-methoxy-4-pyridinyl)methoxy]pyrazin-2-amine
• PubChem CID: 167617033
• Molecular Formula: C70H81ClN16O5
• Molecular Weight: 1261.98 g/mol
• Exact Mass: 1260.63
• IUPAC Name: 3-[7-[5-amino-6-(pyridin-4-ylmethoxy)pyrazin-2-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-tert-butylpropanamide;3-[(2-chloro-4-pyridinyl)methoxy]-5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-amine;5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[(2-methoxy-4-pyridinyl)methoxy]pyrazin-2-amine
• SMILES: COc1cc(COc2nc(-c3cc(C)c4c(c3)CN(C)CC4)cnc2N)ccn1.Cc1cc(-c2cnc(N)c(OCc3ccnc(Cl)c3)n2)cc2c1CCN(C)C2.Cc1cc(-c2cnc(N)c(OCc3ccncc3)n2)cc2c1CCN(CCC(=O)NC(C)(C)C)C2
• InChI: InChI=1S/C27H34N6O2.C22H25N5O2.C21H22ClN5O/c1-18-13-20(23-15-30-25(28)26(31-23)35-17-19-5-9-29-10-6-19)14-21-16-33(11-7-22(18)21)12-8-24(34)32-27(2,3)4;1-14-8-16(10-17-12-27(2)7-5-18(14)17)19-11-25-21(23)22(26-19)29-13-15-4-6-24-20(9-15)28-3;1-13-7-15(9-16-11-27(2)6-4-17(13)16)18-10-25-20(23)21(26-18)28-12-14-3-5-24-19(22)8-14/h5-6,9-10,13-15H,7-8,11-12,16-17H2,1-4H3,(H2,28,30)(H,32,34);4,6,8-11H,5,7,12-13H2,1-3H3,(H2,23,25);3,5,7-10H,4,6,11-12H2,1-2H3,(H2,23,25)
• InChIKey: LWUSHYGXKZEILF-UHFFFAOYSA-N
• XLogP: 10.33
• TPSA: 269.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 16
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1261.98
LogP ≤ 5	10.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[7-[5-amino-6-(pyridin-4-ylmethoxy)pyrazin-2-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-tert-butylpropanamide;3-[(2-chloro-4-pyridinyl)methoxy]-5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-amine;5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[(2-methoxy-4-pyridinyl)methoxy]pyrazin-2-amine?

The IUPAC name of 3-[7-[5-amino-6-(pyridin-4-ylmethoxy)pyrazin-2-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-tert-butylpropanamide;3-[(2-chloro-4-pyridinyl)methoxy]-5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-amine;5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[(2-methoxy-4-pyridinyl)methoxy]pyrazin-2-amine (CID 167617033) is 3-[7-[5-amino-6-(pyridin-4-ylmethoxy)pyrazin-2-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-tert-butylpropanamide;3-[(2-chloro-4-pyridinyl)methoxy]-5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-amine;5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[(2-methoxy-4-pyridinyl)methoxy]pyrazin-2-amine.

What is the SMILES notation for 3-[7-[5-amino-6-(pyridin-4-ylmethoxy)pyrazin-2-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-tert-butylpropanamide;3-[(2-chloro-4-pyridinyl)methoxy]-5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-amine;5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[(2-methoxy-4-pyridinyl)methoxy]pyrazin-2-amine?

The canonical SMILES for 3-[7-[5-amino-6-(pyridin-4-ylmethoxy)pyrazin-2-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-tert-butylpropanamide;3-[(2-chloro-4-pyridinyl)methoxy]-5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-amine;5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[(2-methoxy-4-pyridinyl)methoxy]pyrazin-2-amine is COc1cc(COc2nc(-c3cc(C)c4c(c3)CN(C)CC4)cnc2N)ccn1.Cc1cc(-c2cnc(N)c(OCc3ccnc(Cl)c3)n2)cc2c1CCN(C)C2.Cc1cc(-c2cnc(N)c(OCc3ccncc3)n2)cc2c1CCN(CCC(=O)NC(C)(C)C)C2.

What is the InChIKey of 3-[7-[5-amino-6-(pyridin-4-ylmethoxy)pyrazin-2-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-tert-butylpropanamide;3-[(2-chloro-4-pyridinyl)methoxy]-5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-amine;5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[(2-methoxy-4-pyridinyl)methoxy]pyrazin-2-amine?

The InChIKey is LWUSHYGXKZEILF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O2.C22H25N5O2.C21H22ClN5O/c1-18-13-20(23-15-30-25(28)26(31-23)35-17-19-5-9-29-10-6-19)14-21-16-33(11-7-22(18)21)12-8-24(34)32-27(2,3)4;1-14-8-16(10-17-12-27(2)7-5-18(14)17)19-11-25-21(23)22(26-19)29-13-15-4-6-24-20(9-15)28-3;1-13-7-15(9-16-11-27(2)6-4-17(13)16)18-10-25-20(23)21(26-18)28-12-14-3-5-24-19(22)8-14/h5-6,9-10,13-15H,7-8,11-12,16-17H2,1-4H3,(H2,28,30)(H,32,34);4,6,8-11H,5,7,12-13H2,1-3H3,(H2,23,25);3,5,7-10H,4,6,11-12H2,1-2H3,(H2,23,25).

What are the key properties of 3-[7-[5-amino-6-(pyridin-4-ylmethoxy)pyrazin-2-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-tert-butylpropanamide;3-[(2-chloro-4-pyridinyl)methoxy]-5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-amine;5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[(2-methoxy-4-pyridinyl)methoxy]pyrazin-2-amine?

3-[7-[5-amino-6-(pyridin-4-ylmethoxy)pyrazin-2-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-tert-butylpropanamide;3-[(2-chloro-4-pyridinyl)methoxy]-5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-amine;5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[(2-methoxy-4-pyridinyl)methoxy]pyrazin-2-amine has a molecular weight of 1261.98 g/mol, XLogP of 10.33, 16 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[5-amino-6-(pyridin-4-ylmethoxy)pyrazin-2-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-tert-butylpropanamide;3-[(2-chloro-4-pyridinyl)methoxy]-5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-amine;5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[(2-methoxy-4-pyridinyl)methoxy]pyrazin-2-amine is sourced from PubChem (CID 167617033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).