tert-butyl 5-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 5-[[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

C56H65ClN12O6 — CID 158741924

About tert-butyl 5-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 5-[[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 5-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 5-[[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 158741924) has the molecular formula C56H65ClN12O6 and a molecular weight of 1037.67 g/mol. Its IUPAC name is tert-butyl 5-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 5-[[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 5-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 5-[[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: 158741924
• Molecular Formula: C56H65ClN12O6
• Molecular Weight: 1037.67 g/mol
• Exact Mass: 1036.48
• IUPAC Name: tert-butyl 5-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 5-[[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(Nc3cccc4c3CCN(C(=O)OC(C)(C)C)C4)ncc2C)c1.CC(C)(C)OC(=O)N1CCc2c(N)cccc2C1
• InChI: InChI=1S/C28H32N6O3.C14H13ClN4O.C14H20N2O2/c1-6-24(35)30-20-10-8-11-21(15-20)31-25-18(2)16-29-26(33-25)32-23-12-7-9-19-17-34(14-13-22(19)23)27(36)37-28(3,4)5;1-3-12(20)17-10-5-4-6-11(7-10)18-13-9(2)8-16-14(15)19-13;1-14(2,3)18-13(17)16-8-7-11-10(9-16)5-4-6-12(11)15/h6-12,15-16H,1,13-14,17H2,2-5H3,(H,30,35)(H2,29,31,32,33);3-8H,1H2,2H3,(H,17,20)(H,16,18,19);4-6H,7-9,15H2,1-3H3
• InChIKey: IMKBWFMRMSOOCL-UHFFFAOYSA-N
• XLogP: 11.56
• TPSA: 230.95 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1037.67
LogP ≤ 5	11.56
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

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 5-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 5-[[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 5-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 5-[[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 158741924) is tert-butyl 5-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 5-[[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 5-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 5-[[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 5-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 5-[[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(Nc3cccc4c3CCN(C(=O)OC(C)(C)C)C4)ncc2C)c1.CC(C)(C)OC(=O)N1CCc2c(N)cccc2C1.

What is the InChIKey of tert-butyl 5-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 5-[[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 IMKBWFMRMSOOCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O3.C14H13ClN4O.C14H20N2O2/c1-6-24(35)30-20-10-8-11-21(15-20)31-25-18(2)16-29-26(33-25)32-23-12-7-9-19-17-34(14-13-22(19)23)27(36)37-28(3,4)5;1-3-12(20)17-10-5-4-6-11(7-10)18-13-9(2)8-16-14(15)19-13;1-14(2,3)18-13(17)16-8-7-11-10(9-16)5-4-6-12(11)15/h6-12,15-16H,1,13-14,17H2,2-5H3,(H,30,35)(H2,29,31,32,33);3-8H,1H2,2H3,(H,17,20)(H,16,18,19);4-6H,7-9,15H2,1-3H3.

What are the key properties of tert-butyl 5-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 5-[[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 5-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 5-[[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 1037.67 g/mol, XLogP of 11.56, 10 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 5-[[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 158741924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).