N-[(1S)-1-[8-methyl-1-(4-methylpiperazin-1-yl)isoquinolin-3-yl]ethyl]pyrido[3,2-d]pyrimidin-4-amine;N-[(1S)-1-[8-methyl-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]pyrido[3,2-d]pyrimidin-4-amine;[8-methyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone;[8-methyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone

C99H105N25O5 — CID 158680707

About N-[(1S)-1-[8-methyl-1-(4-methylpiperazin-1-yl)isoquinolin-3-yl]ethyl]pyrido[3,2-d]pyrimidin-4-amine;N-[(1S)-1-[8-methyl-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]pyrido[3,2-d]pyrimidin-4-amine;[8-methyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone;[8-methyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone

N-[(1S)-1-[8-methyl-1-(4-methylpiperazin-1-yl)isoquinolin-3-yl]ethyl]pyrido[3,2-d]pyrimidin-4-amine;N-[(1S)-1-[8-methyl-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]pyrido[3,2-d]pyrimidin-4-amine;[8-methyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone;[8-methyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone (PubChem CID 158680707) has the molecular formula C99H105N25O5 and a molecular weight of 1725.10 g/mol. Its IUPAC name is N-[(1S)-1-[8-methyl-1-(4-methylpiperazin-1-yl)isoquinolin-3-yl]ethyl]pyrido[3,2-d]pyrimidin-4-amine;N-[(1S)-1-[8-methyl-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]pyrido[3,2-d]pyrimidin-4-amine;[8-methyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone;[8-methyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone.

Molecular Properties

• Compound Name: N-[(1S)-1-[8-methyl-1-(4-methylpiperazin-1-yl)isoquinolin-3-yl]ethyl]pyrido[3,2-d]pyrimidin-4-amine;N-[(1S)-1-[8-methyl-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]pyrido[3,2-d]pyrimidin-4-amine;[8-methyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone;[8-methyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone
• PubChem CID: 158680707
• Molecular Formula: C99H105N25O5
• Molecular Weight: 1725.10 g/mol
• Exact Mass: 1723.87
• IUPAC Name: N-[(1S)-1-[8-methyl-1-(4-methylpiperazin-1-yl)isoquinolin-3-yl]ethyl]pyrido[3,2-d]pyrimidin-4-amine;N-[(1S)-1-[8-methyl-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]pyrido[3,2-d]pyrimidin-4-amine;[8-methyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone;[8-methyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone
• SMILES: Cc1cccc2cc([C@H](C)Nc3ncnc4cccnc34)nc(C(=O)N3C4CCC3COC4)c12.Cc1cccc2cc([C@H](C)Nc3ncnc4cccnc34)nc(C(=O)N3CCOCC3)c12.Cc1cccc2cc([C@H](C)Nc3ncnc4cccnc34)nc(CCN3CCOCC3)c12.Cc1cccc2cc([C@H](C)Nc3ncnc4cccnc34)nc(N3CCN(C)CC3)c12
• InChI: InChI=1S/C26H26N6O2.C25H28N6O.C24H27N7.C24H24N6O2/c1-15-5-3-6-17-11-21(16(2)30-25-23-20(28-14-29-25)7-4-10-27-23)31-24(22(15)17)26(33)32-18-8-9-19(32)13-34-12-18;1-17-5-3-6-19-15-22(30-20(23(17)19)8-10-31-11-13-32-14-12-31)18(2)29-25-24-21(27-16-28-25)7-4-9-26-24;1-16-6-4-7-18-14-20(29-24(21(16)18)31-12-10-30(3)11-13-31)17(2)28-23-22-19(26-15-27-23)8-5-9-25-22;1-15-5-3-6-17-13-19(29-22(20(15)17)24(31)30-9-11-32-12-10-30)16(2)28-23-21-18(26-14-27-23)7-4-8-25-21/h3-7,10-11,14,16,18-19H,8-9,12-13H2,1-2H3,(H,28,29,30);3-7,9,15-16,18H,8,10-14H2,1-2H3,(H,27,28,29);4-9,14-15,17H,10-13H2,1-3H3,(H,26,27,28);3-8,13-14,16H,9-12H2,1-2H3,(H,26,27,28)/t16-,18?,19?;18-;17-;16-/m0000/s1
• InChIKey: IFBZDCALMOWLNC-CTTXNDJASA-N
• XLogP: 15.32
• TPSA: 332.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 28
• Rotatable Bonds: 18
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1725.10
LogP ≤ 5	15.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	28

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[8-methyl-1-(4-methylpiperazin-1-yl)isoquinolin-3-yl]ethyl]pyrido[3,2-d]pyrimidin-4-amine;N-[(1S)-1-[8-methyl-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]pyrido[3,2-d]pyrimidin-4-amine;[8-methyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone;[8-methyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone?

The IUPAC name of N-[(1S)-1-[8-methyl-1-(4-methylpiperazin-1-yl)isoquinolin-3-yl]ethyl]pyrido[3,2-d]pyrimidin-4-amine;N-[(1S)-1-[8-methyl-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]pyrido[3,2-d]pyrimidin-4-amine;[8-methyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone;[8-methyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone (CID 158680707) is N-[(1S)-1-[8-methyl-1-(4-methylpiperazin-1-yl)isoquinolin-3-yl]ethyl]pyrido[3,2-d]pyrimidin-4-amine;N-[(1S)-1-[8-methyl-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]pyrido[3,2-d]pyrimidin-4-amine;[8-methyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone;[8-methyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone.

What is the SMILES notation for N-[(1S)-1-[8-methyl-1-(4-methylpiperazin-1-yl)isoquinolin-3-yl]ethyl]pyrido[3,2-d]pyrimidin-4-amine;N-[(1S)-1-[8-methyl-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]pyrido[3,2-d]pyrimidin-4-amine;[8-methyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone;[8-methyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone?

The canonical SMILES for N-[(1S)-1-[8-methyl-1-(4-methylpiperazin-1-yl)isoquinolin-3-yl]ethyl]pyrido[3,2-d]pyrimidin-4-amine;N-[(1S)-1-[8-methyl-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]pyrido[3,2-d]pyrimidin-4-amine;[8-methyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone;[8-methyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone is Cc1cccc2cc([C@H](C)Nc3ncnc4cccnc34)nc(C(=O)N3C4CCC3COC4)c12.Cc1cccc2cc([C@H](C)Nc3ncnc4cccnc34)nc(C(=O)N3CCOCC3)c12.Cc1cccc2cc([C@H](C)Nc3ncnc4cccnc34)nc(CCN3CCOCC3)c12.Cc1cccc2cc([C@H](C)Nc3ncnc4cccnc34)nc(N3CCN(C)CC3)c12.

What is the InChIKey of N-[(1S)-1-[8-methyl-1-(4-methylpiperazin-1-yl)isoquinolin-3-yl]ethyl]pyrido[3,2-d]pyrimidin-4-amine;N-[(1S)-1-[8-methyl-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]pyrido[3,2-d]pyrimidin-4-amine;[8-methyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone;[8-methyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone?

The InChIKey is IFBZDCALMOWLNC-CTTXNDJASA-N. The full InChI is InChI=1S/C26H26N6O2.C25H28N6O.C24H27N7.C24H24N6O2/c1-15-5-3-6-17-11-21(16(2)30-25-23-20(28-14-29-25)7-4-10-27-23)31-24(22(15)17)26(33)32-18-8-9-19(32)13-34-12-18;1-17-5-3-6-19-15-22(30-20(23(17)19)8-10-31-11-13-32-14-12-31)18(2)29-25-24-21(27-16-28-25)7-4-9-26-24;1-16-6-4-7-18-14-20(29-24(21(16)18)31-12-10-30(3)11-13-31)17(2)28-23-22-19(26-15-27-23)8-5-9-25-22;1-15-5-3-6-17-13-19(29-22(20(15)17)24(31)30-9-11-32-12-10-30)16(2)28-23-21-18(26-14-27-23)7-4-8-25-21/h3-7,10-11,14,16,18-19H,8-9,12-13H2,1-2H3,(H,28,29,30);3-7,9,15-16,18H,8,10-14H2,1-2H3,(H,27,28,29);4-9,14-15,17H,10-13H2,1-3H3,(H,26,27,28);3-8,13-14,16H,9-12H2,1-2H3,(H,26,27,28)/t16-,18?,19?;18-;17-;16-/m0000/s1.

What are the key properties of N-[(1S)-1-[8-methyl-1-(4-methylpiperazin-1-yl)isoquinolin-3-yl]ethyl]pyrido[3,2-d]pyrimidin-4-amine;N-[(1S)-1-[8-methyl-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]pyrido[3,2-d]pyrimidin-4-amine;[8-methyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone;[8-methyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone?

N-[(1S)-1-[8-methyl-1-(4-methylpiperazin-1-yl)isoquinolin-3-yl]ethyl]pyrido[3,2-d]pyrimidin-4-amine;N-[(1S)-1-[8-methyl-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]pyrido[3,2-d]pyrimidin-4-amine;[8-methyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone;[8-methyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone has a molecular weight of 1725.10 g/mol, XLogP of 15.32, 18 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[8-methyl-1-(4-methylpiperazin-1-yl)isoquinolin-3-yl]ethyl]pyrido[3,2-d]pyrimidin-4-amine;N-[(1S)-1-[8-methyl-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]pyrido[3,2-d]pyrimidin-4-amine;[8-methyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone;[8-methyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone is sourced from PubChem (CID 158680707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).