[8-chloro-3-[(1S)-1-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone;[8-chloro-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone

C46H41Cl3N12O4 — CID 159436266

About [8-chloro-3-[(1S)-1-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone;[8-chloro-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone

[8-chloro-3-[(1S)-1-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone;[8-chloro-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone (PubChem CID 159436266) has the molecular formula C46H41Cl3N12O4 and a molecular weight of 932.27 g/mol. Its IUPAC name is [8-chloro-3-[(1S)-1-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone;[8-chloro-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone.

Molecular Properties

• Compound Name: [8-chloro-3-[(1S)-1-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone;[8-chloro-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone
• PubChem CID: 159436266
• Molecular Formula: C46H41Cl3N12O4
• Molecular Weight: 932.27 g/mol
• Exact Mass: 930.24
• IUPAC Name: [8-chloro-3-[(1S)-1-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone;[8-chloro-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone
• SMILES: C[C@H](Nc1nc(Cl)nc2cccnc12)c1cc2cccc(Cl)c2c(C(=O)N2CCOCC2)n1.C[C@H](Nc1ncnc2cccnc12)c1cc2cccc(Cl)c2c(C(=O)N2CCOCC2)n1
• InChI: InChI=1S/C23H20Cl2N6O2.C23H21ClN6O2/c1-13(27-21-19-16(6-3-7-26-19)29-23(25)30-21)17-12-14-4-2-5-15(24)18(14)20(28-17)22(32)31-8-10-33-11-9-31;1-14(28-22-20-17(26-13-27-22)6-3-7-25-20)18-12-15-4-2-5-16(24)19(15)21(29-18)23(31)30-8-10-32-11-9-30/h2-7,12-13H,8-11H2,1H3,(H,27,29,30);2-7,12-14H,8-11H2,1H3,(H,26,27,28)/t13-;14-/m00/s1
• InChIKey: LRPPDYUYGRHWLA-GBLKILIMSA-N
• XLogP: 8.40
• TPSA: 186.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	932.27
LogP ≤ 5	8.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of [8-chloro-3-[(1S)-1-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone;[8-chloro-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone?

The IUPAC name of [8-chloro-3-[(1S)-1-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone;[8-chloro-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone (CID 159436266) is [8-chloro-3-[(1S)-1-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone;[8-chloro-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone.

What is the SMILES notation for [8-chloro-3-[(1S)-1-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone;[8-chloro-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone?

The canonical SMILES for [8-chloro-3-[(1S)-1-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone;[8-chloro-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone is C[C@H](Nc1nc(Cl)nc2cccnc12)c1cc2cccc(Cl)c2c(C(=O)N2CCOCC2)n1.C[C@H](Nc1ncnc2cccnc12)c1cc2cccc(Cl)c2c(C(=O)N2CCOCC2)n1.

What is the InChIKey of [8-chloro-3-[(1S)-1-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone;[8-chloro-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone?

The InChIKey is LRPPDYUYGRHWLA-GBLKILIMSA-N. The full InChI is InChI=1S/C23H20Cl2N6O2.C23H21ClN6O2/c1-13(27-21-19-16(6-3-7-26-19)29-23(25)30-21)17-12-14-4-2-5-15(24)18(14)20(28-17)22(32)31-8-10-33-11-9-31;1-14(28-22-20-17(26-13-27-22)6-3-7-25-20)18-12-15-4-2-5-16(24)19(15)21(29-18)23(31)30-8-10-32-11-9-30/h2-7,12-13H,8-11H2,1H3,(H,27,29,30);2-7,12-14H,8-11H2,1H3,(H,26,27,28)/t13-;14-/m00/s1.

What are the key properties of [8-chloro-3-[(1S)-1-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone;[8-chloro-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone?

[8-chloro-3-[(1S)-1-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone;[8-chloro-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone has a molecular weight of 932.27 g/mol, XLogP of 8.40, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [8-chloro-3-[(1S)-1-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone;[8-chloro-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 159436266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).