tert-butyl 6-amino-7-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 7-methoxy-6-[[5-methyl-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;N-[3-[(2-chloro-5-methylpyrimidin-4-yl)amino]phenyl]prop-2-enamide

C58H69ClN12O8 — CID 159353739

About tert-butyl 6-amino-7-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 7-methoxy-6-[[5-methyl-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;N-[3-[(2-chloro-5-methylpyrimidin-4-yl)amino]phenyl]prop-2-enamide

tert-butyl 6-amino-7-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 7-methoxy-6-[[5-methyl-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;N-[3-[(2-chloro-5-methylpyrimidin-4-yl)amino]phenyl]prop-2-enamide (PubChem CID 159353739) has the molecular formula C58H69ClN12O8 and a molecular weight of 1097.72 g/mol. Its IUPAC name is tert-butyl 6-amino-7-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 7-methoxy-6-[[5-methyl-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;N-[3-[(2-chloro-5-methylpyrimidin-4-yl)amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: tert-butyl 6-amino-7-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 7-methoxy-6-[[5-methyl-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;N-[3-[(2-chloro-5-methylpyrimidin-4-yl)amino]phenyl]prop-2-enamide
• PubChem CID: 159353739
• Molecular Formula: C58H69ClN12O8
• Molecular Weight: 1097.72 g/mol
• Exact Mass: 1096.50
• IUPAC Name: tert-butyl 6-amino-7-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 7-methoxy-6-[[5-methyl-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;N-[3-[(2-chloro-5-methylpyrimidin-4-yl)amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cccc(Nc2nc(Cl)ncc2C)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3cc4c(cc3OC)CN(C(=O)OC(C)(C)C)CC4)ncc2C)c1.COc1cc2c(cc1N)CCN(C(=O)OC(C)(C)C)C2
• InChI: InChI=1S/C29H34N6O4.C15H22N2O3.C14H13ClN4O/c1-7-25(36)31-21-9-8-10-22(15-21)32-26-18(2)16-30-27(34-26)33-23-13-19-11-12-35(28(37)39-29(3,4)5)17-20(19)14-24(23)38-6;1-15(2,3)20-14(18)17-6-5-10-7-12(16)13(19-4)8-11(10)9-17;1-3-12(20)17-10-5-4-6-11(7-10)18-13-9(2)8-16-14(15)19-13/h7-10,13-16H,1,11-12,17H2,2-6H3,(H,31,36)(H2,30,32,33,34);7-8H,5-6,9,16H2,1-4H3;3-8H,1H2,2H3,(H,17,20)(H,16,18,19)
• InChIKey: LHQPBZQNJFLORL-UHFFFAOYSA-N
• XLogP: 11.58
• TPSA: 249.41 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1097.72
LogP ≤ 5	11.58
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-amino-7-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 7-methoxy-6-[[5-methyl-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;N-[3-[(2-chloro-5-methylpyrimidin-4-yl)amino]phenyl]prop-2-enamide?

The IUPAC name of tert-butyl 6-amino-7-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 7-methoxy-6-[[5-methyl-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;N-[3-[(2-chloro-5-methylpyrimidin-4-yl)amino]phenyl]prop-2-enamide (CID 159353739) is tert-butyl 6-amino-7-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 7-methoxy-6-[[5-methyl-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;N-[3-[(2-chloro-5-methylpyrimidin-4-yl)amino]phenyl]prop-2-enamide.

What is the SMILES notation for tert-butyl 6-amino-7-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 7-methoxy-6-[[5-methyl-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;N-[3-[(2-chloro-5-methylpyrimidin-4-yl)amino]phenyl]prop-2-enamide?

The canonical SMILES for tert-butyl 6-amino-7-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 7-methoxy-6-[[5-methyl-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;N-[3-[(2-chloro-5-methylpyrimidin-4-yl)amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Nc2nc(Cl)ncc2C)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3cc4c(cc3OC)CN(C(=O)OC(C)(C)C)CC4)ncc2C)c1.COc1cc2c(cc1N)CCN(C(=O)OC(C)(C)C)C2.

What is the InChIKey of tert-butyl 6-amino-7-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 7-methoxy-6-[[5-methyl-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;N-[3-[(2-chloro-5-methylpyrimidin-4-yl)amino]phenyl]prop-2-enamide?

The InChIKey is LHQPBZQNJFLORL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N6O4.C15H22N2O3.C14H13ClN4O/c1-7-25(36)31-21-9-8-10-22(15-21)32-26-18(2)16-30-27(34-26)33-23-13-19-11-12-35(28(37)39-29(3,4)5)17-20(19)14-24(23)38-6;1-15(2,3)20-14(18)17-6-5-10-7-12(16)13(19-4)8-11(10)9-17;1-3-12(20)17-10-5-4-6-11(7-10)18-13-9(2)8-16-14(15)19-13/h7-10,13-16H,1,11-12,17H2,2-6H3,(H,31,36)(H2,30,32,33,34);7-8H,5-6,9,16H2,1-4H3;3-8H,1H2,2H3,(H,17,20)(H,16,18,19).

What are the key properties of tert-butyl 6-amino-7-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 7-methoxy-6-[[5-methyl-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;N-[3-[(2-chloro-5-methylpyrimidin-4-yl)amino]phenyl]prop-2-enamide?

tert-butyl 6-amino-7-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 7-methoxy-6-[[5-methyl-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;N-[3-[(2-chloro-5-methylpyrimidin-4-yl)amino]phenyl]prop-2-enamide has a molecular weight of 1097.72 g/mol, XLogP of 11.58, 12 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-amino-7-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 7-methoxy-6-[[5-methyl-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;N-[3-[(2-chloro-5-methylpyrimidin-4-yl)amino]phenyl]prop-2-enamide is sourced from PubChem (CID 159353739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).