2-cyclopropyl-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(6-methoxy-3-pyridinyl)isoquinolin-1-one;4-[[(1S)-1-[8-(2-methoxy-4-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-2-methylpyrimidine-5-carboxylic acid;N,N,2-trimethyl-4-[[(1S)-1-[8-(2-methyl-4-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carboxamide

C86H79N17O8 — CID 158184290

About 2-cyclopropyl-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(6-methoxy-3-pyridinyl)isoquinolin-1-one;4-[[(1S)-1-[8-(2-methoxy-4-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-2-methylpyrimidine-5-carboxylic acid;N,N,2-trimethyl-4-[[(1S)-1-[8-(2-methyl-4-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carboxamide

2-cyclopropyl-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(6-methoxy-3-pyridinyl)isoquinolin-1-one;4-[[(1S)-1-[8-(2-methoxy-4-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-2-methylpyrimidine-5-carboxylic acid;N,N,2-trimethyl-4-[[(1S)-1-[8-(2-methyl-4-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carboxamide (PubChem CID 158184290) has the molecular formula C86H79N17O8 and a molecular weight of 1478.69 g/mol. Its IUPAC name is 2-cyclopropyl-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(6-methoxy-3-pyridinyl)isoquinolin-1-one;4-[[(1S)-1-[8-(2-methoxy-4-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-2-methylpyrimidine-5-carboxylic acid;N,N,2-trimethyl-4-[[(1S)-1-[8-(2-methyl-4-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 2-cyclopropyl-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(6-methoxy-3-pyridinyl)isoquinolin-1-one;4-[[(1S)-1-[8-(2-methoxy-4-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-2-methylpyrimidine-5-carboxylic acid;N,N,2-trimethyl-4-[[(1S)-1-[8-(2-methyl-4-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carboxamide
• PubChem CID: 158184290
• Molecular Formula: C86H79N17O8
• Molecular Weight: 1478.69 g/mol
• Exact Mass: 1477.63
• IUPAC Name: 2-cyclopropyl-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(6-methoxy-3-pyridinyl)isoquinolin-1-one;4-[[(1S)-1-[8-(2-methoxy-4-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-2-methylpyrimidine-5-carboxylic acid;N,N,2-trimethyl-4-[[(1S)-1-[8-(2-methyl-4-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carboxamide
• SMILES: COc1cc(-c2cccc3cc([C@H](C)Nc4nc(C)ncc4C(=O)O)n(-c4ccccc4)c(=O)c23)ccn1.Cc1cc(-c2cccc3cc([C@H](C)Nc4nc(C)ncc4C(=O)N(C)C)n(-c4ccccc4)c(=O)c23)ccn1.[C-]#[N+]c1cnc(C)nc1N[C@@H](C)c1cc2cccc(-c3ccc(OC)nc3)c2c(=O)n1C1CC1
• InChI: InChI=1S/C31H30N6O2.C29H25N5O4.C26H24N6O2/c1-19-16-22(14-15-32-19)25-13-9-10-23-17-27(37(31(39)28(23)25)24-11-7-6-8-12-24)20(2)34-29-26(30(38)36(4)5)18-33-21(3)35-29;1-17(32-27-23(29(36)37)16-31-18(2)33-27)24-14-20-8-7-11-22(19-12-13-30-25(15-19)38-3)26(20)28(35)34(24)21-9-5-4-6-10-21;1-15(30-25-21(27-3)14-28-16(2)31-25)22-12-17-6-5-7-20(18-8-11-23(34-4)29-13-18)24(17)26(33)32(22)19-9-10-19/h6-18,20H,1-5H3,(H,33,34,35);4-17H,1-3H3,(H,36,37)(H,31,32,33);5-8,11-15,19H,9-10H2,1-2,4H3,(H,28,30,31)/t20-;17-;15-/m000/s1
• InChIKey: FYYQDLCDUFCJKX-CCPRJWMOSA-N
• XLogP: 15.59
• TPSA: 298.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 22
• Rotatable Bonds: 19
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1478.69
LogP ≤ 5	15.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(6-methoxy-3-pyridinyl)isoquinolin-1-one;4-[[(1S)-1-[8-(2-methoxy-4-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-2-methylpyrimidine-5-carboxylic acid;N,N,2-trimethyl-4-[[(1S)-1-[8-(2-methyl-4-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carboxamide?

The IUPAC name of 2-cyclopropyl-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(6-methoxy-3-pyridinyl)isoquinolin-1-one;4-[[(1S)-1-[8-(2-methoxy-4-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-2-methylpyrimidine-5-carboxylic acid;N,N,2-trimethyl-4-[[(1S)-1-[8-(2-methyl-4-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carboxamide (CID 158184290) is 2-cyclopropyl-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(6-methoxy-3-pyridinyl)isoquinolin-1-one;4-[[(1S)-1-[8-(2-methoxy-4-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-2-methylpyrimidine-5-carboxylic acid;N,N,2-trimethyl-4-[[(1S)-1-[8-(2-methyl-4-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carboxamide.

What is the SMILES notation for 2-cyclopropyl-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(6-methoxy-3-pyridinyl)isoquinolin-1-one;4-[[(1S)-1-[8-(2-methoxy-4-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-2-methylpyrimidine-5-carboxylic acid;N,N,2-trimethyl-4-[[(1S)-1-[8-(2-methyl-4-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carboxamide?

The canonical SMILES for 2-cyclopropyl-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(6-methoxy-3-pyridinyl)isoquinolin-1-one;4-[[(1S)-1-[8-(2-methoxy-4-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-2-methylpyrimidine-5-carboxylic acid;N,N,2-trimethyl-4-[[(1S)-1-[8-(2-methyl-4-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carboxamide is COc1cc(-c2cccc3cc([C@H](C)Nc4nc(C)ncc4C(=O)O)n(-c4ccccc4)c(=O)c23)ccn1.Cc1cc(-c2cccc3cc([C@H](C)Nc4nc(C)ncc4C(=O)N(C)C)n(-c4ccccc4)c(=O)c23)ccn1.[C-]#[N+]c1cnc(C)nc1N[C@@H](C)c1cc2cccc(-c3ccc(OC)nc3)c2c(=O)n1C1CC1.

What is the InChIKey of 2-cyclopropyl-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(6-methoxy-3-pyridinyl)isoquinolin-1-one;4-[[(1S)-1-[8-(2-methoxy-4-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-2-methylpyrimidine-5-carboxylic acid;N,N,2-trimethyl-4-[[(1S)-1-[8-(2-methyl-4-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carboxamide?

The InChIKey is FYYQDLCDUFCJKX-CCPRJWMOSA-N. The full InChI is InChI=1S/C31H30N6O2.C29H25N5O4.C26H24N6O2/c1-19-16-22(14-15-32-19)25-13-9-10-23-17-27(37(31(39)28(23)25)24-11-7-6-8-12-24)20(2)34-29-26(30(38)36(4)5)18-33-21(3)35-29;1-17(32-27-23(29(36)37)16-31-18(2)33-27)24-14-20-8-7-11-22(19-12-13-30-25(15-19)38-3)26(20)28(35)34(24)21-9-5-4-6-10-21;1-15(30-25-21(27-3)14-28-16(2)31-25)22-12-17-6-5-7-20(18-8-11-23(34-4)29-13-18)24(17)26(33)32(22)19-9-10-19/h6-18,20H,1-5H3,(H,33,34,35);4-17H,1-3H3,(H,36,37)(H,31,32,33);5-8,11-15,19H,9-10H2,1-2,4H3,(H,28,30,31)/t20-;17-;15-/m000/s1.

What are the key properties of 2-cyclopropyl-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(6-methoxy-3-pyridinyl)isoquinolin-1-one;4-[[(1S)-1-[8-(2-methoxy-4-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-2-methylpyrimidine-5-carboxylic acid;N,N,2-trimethyl-4-[[(1S)-1-[8-(2-methyl-4-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carboxamide?

2-cyclopropyl-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(6-methoxy-3-pyridinyl)isoquinolin-1-one;4-[[(1S)-1-[8-(2-methoxy-4-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-2-methylpyrimidine-5-carboxylic acid;N,N,2-trimethyl-4-[[(1S)-1-[8-(2-methyl-4-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carboxamide has a molecular weight of 1478.69 g/mol, XLogP of 15.59, 19 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclopropyl-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(6-methoxy-3-pyridinyl)isoquinolin-1-one;4-[[(1S)-1-[8-(2-methoxy-4-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-2-methylpyrimidine-5-carboxylic acid;N,N,2-trimethyl-4-[[(1S)-1-[8-(2-methyl-4-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 158184290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).