tert-butyl N-[2-[2-amino-4-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)pyrimidin-2-yl]amino]-5-methoxy-N-methylanilino]ethyl]-N-(trideuteriomethyl)carbamate;tert-butyl N-[2-[4-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)pyrimidin-2-yl]amino]-5-methoxy-N-methyl-2-(prop-2-enoylamino)anilino]ethyl]-N-(trideuteriomethyl)carbamate;3-chloropropanoyl chloride

C68H84Cl2N14O8 — CID 157324657

About tert-butyl N-[2-[2-amino-4-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)pyrimidin-2-yl]amino]-5-methoxy-N-methylanilino]ethyl]-N-(trideuteriomethyl)carbamate;tert-butyl N-[2-[4-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)pyrimidin-2-yl]amino]-5-methoxy-N-methyl-2-(prop-2-enoylamino)anilino]ethyl]-N-(trideuteriomethyl)carbamate;3-chloropropanoyl chloride

tert-butyl N-[2-[2-amino-4-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)pyrimidin-2-yl]amino]-5-methoxy-N-methylanilino]ethyl]-N-(trideuteriomethyl)carbamate;tert-butyl N-[2-[4-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)pyrimidin-2-yl]amino]-5-methoxy-N-methyl-2-(prop-2-enoylamino)anilino]ethyl]-N-(trideuteriomethyl)carbamate;3-chloropropanoyl chloride (PubChem CID 157324657) has the molecular formula C68H84Cl2N14O8 and a molecular weight of 1302.45 g/mol. Its IUPAC name is tert-butyl N-[2-[2-amino-4-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)pyrimidin-2-yl]amino]-5-methoxy-N-methylanilino]ethyl]-N-(trideuteriomethyl)carbamate;tert-butyl N-[2-[4-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)pyrimidin-2-yl]amino]-5-methoxy-N-methyl-2-(prop-2-enoylamino)anilino]ethyl]-N-(trideuteriomethyl)carbamate;3-chloropropanoyl chloride.

Molecular Properties

• Compound Name: tert-butyl N-[2-[2-amino-4-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)pyrimidin-2-yl]amino]-5-methoxy-N-methylanilino]ethyl]-N-(trideuteriomethyl)carbamate;tert-butyl N-[2-[4-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)pyrimidin-2-yl]amino]-5-methoxy-N-methyl-2-(prop-2-enoylamino)anilino]ethyl]-N-(trideuteriomethyl)carbamate;3-chloropropanoyl chloride
• PubChem CID: 157324657
• Molecular Formula: C68H84Cl2N14O8
• Molecular Weight: 1302.45 g/mol
• Exact Mass: 1300.64
• IUPAC Name: tert-butyl N-[2-[2-amino-4-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)pyrimidin-2-yl]amino]-5-methoxy-N-methylanilino]ethyl]-N-(trideuteriomethyl)carbamate;tert-butyl N-[2-[4-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)pyrimidin-2-yl]amino]-5-methoxy-N-methyl-2-(prop-2-enoylamino)anilino]ethyl]-N-(trideuteriomethyl)carbamate;3-chloropropanoyl chloride
• SMILES: O=C(Cl)CCCl.[2H]C([2H])([2H])N(CCN(C)c1cc(OC)c(Nc2nccc(-c3cn4c5c(cccc35)CCC4)n2)cc1N)C(=O)OC(C)(C)C.[2H]C([2H])([2H])N(CCN(C)c1cc(OC)c(Nc2nccc(-c3cn4c5c(cccc35)CCC4)n2)cc1NC(=O)C=C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C34H41N7O4.C31H39N7O3.C3H4Cl2O/c1-8-30(42)36-26-19-27(29(44-7)20-28(26)39(5)17-18-40(6)33(43)45-34(2,3)4)38-32-35-15-14-25(37-32)24-21-41-16-10-12-22-11-9-13-23(24)31(22)41;1-31(2,3)41-30(39)37(5)16-15-36(4)26-18-27(40-6)25(17-23(26)32)35-29-33-13-12-24(34-29)22-19-38-14-8-10-20-9-7-11-21(22)28(20)38;4-2-1-3(5)6/h8-9,11,13-15,19-21H,1,10,12,16-18H2,2-7H3,(H,36,42)(H,35,37,38);7,9,11-13,17-19H,8,10,14-16,32H2,1-6H3,(H,33,34,35);1-2H2/i6D3;5D3
• InChIKey: BEONCANISXTTTK-QTVIHEJFSA-N
• XLogP: 13.29
• TPSA: 241.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 22
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1302.45
LogP ≤ 5	13.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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 N-[2-[2-amino-4-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)pyrimidin-2-yl]amino]-5-methoxy-N-methylanilino]ethyl]-N-(trideuteriomethyl)carbamate;tert-butyl N-[2-[4-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)pyrimidin-2-yl]amino]-5-methoxy-N-methyl-2-(prop-2-enoylamino)anilino]ethyl]-N-(trideuteriomethyl)carbamate;3-chloropropanoyl chloride?

The IUPAC name of tert-butyl N-[2-[2-amino-4-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)pyrimidin-2-yl]amino]-5-methoxy-N-methylanilino]ethyl]-N-(trideuteriomethyl)carbamate;tert-butyl N-[2-[4-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)pyrimidin-2-yl]amino]-5-methoxy-N-methyl-2-(prop-2-enoylamino)anilino]ethyl]-N-(trideuteriomethyl)carbamate;3-chloropropanoyl chloride (CID 157324657) is tert-butyl N-[2-[2-amino-4-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)pyrimidin-2-yl]amino]-5-methoxy-N-methylanilino]ethyl]-N-(trideuteriomethyl)carbamate;tert-butyl N-[2-[4-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)pyrimidin-2-yl]amino]-5-methoxy-N-methyl-2-(prop-2-enoylamino)anilino]ethyl]-N-(trideuteriomethyl)carbamate;3-chloropropanoyl chloride.

What is the SMILES notation for tert-butyl N-[2-[2-amino-4-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)pyrimidin-2-yl]amino]-5-methoxy-N-methylanilino]ethyl]-N-(trideuteriomethyl)carbamate;tert-butyl N-[2-[4-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)pyrimidin-2-yl]amino]-5-methoxy-N-methyl-2-(prop-2-enoylamino)anilino]ethyl]-N-(trideuteriomethyl)carbamate;3-chloropropanoyl chloride?

The canonical SMILES for tert-butyl N-[2-[2-amino-4-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)pyrimidin-2-yl]amino]-5-methoxy-N-methylanilino]ethyl]-N-(trideuteriomethyl)carbamate;tert-butyl N-[2-[4-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)pyrimidin-2-yl]amino]-5-methoxy-N-methyl-2-(prop-2-enoylamino)anilino]ethyl]-N-(trideuteriomethyl)carbamate;3-chloropropanoyl chloride is O=C(Cl)CCCl.[2H]C([2H])([2H])N(CCN(C)c1cc(OC)c(Nc2nccc(-c3cn4c5c(cccc35)CCC4)n2)cc1N)C(=O)OC(C)(C)C.[2H]C([2H])([2H])N(CCN(C)c1cc(OC)c(Nc2nccc(-c3cn4c5c(cccc35)CCC4)n2)cc1NC(=O)C=C)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[2-[2-amino-4-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)pyrimidin-2-yl]amino]-5-methoxy-N-methylanilino]ethyl]-N-(trideuteriomethyl)carbamate;tert-butyl N-[2-[4-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)pyrimidin-2-yl]amino]-5-methoxy-N-methyl-2-(prop-2-enoylamino)anilino]ethyl]-N-(trideuteriomethyl)carbamate;3-chloropropanoyl chloride?

The InChIKey is BEONCANISXTTTK-QTVIHEJFSA-N. The full InChI is InChI=1S/C34H41N7O4.C31H39N7O3.C3H4Cl2O/c1-8-30(42)36-26-19-27(29(44-7)20-28(26)39(5)17-18-40(6)33(43)45-34(2,3)4)38-32-35-15-14-25(37-32)24-21-41-16-10-12-22-11-9-13-23(24)31(22)41;1-31(2,3)41-30(39)37(5)16-15-36(4)26-18-27(40-6)25(17-23(26)32)35-29-33-13-12-24(34-29)22-19-38-14-8-10-20-9-7-11-21(22)28(20)38;4-2-1-3(5)6/h8-9,11,13-15,19-21H,1,10,12,16-18H2,2-7H3,(H,36,42)(H,35,37,38);7,9,11-13,17-19H,8,10,14-16,32H2,1-6H3,(H,33,34,35);1-2H2/i6D3;5D3;.

What are the key properties of tert-butyl N-[2-[2-amino-4-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)pyrimidin-2-yl]amino]-5-methoxy-N-methylanilino]ethyl]-N-(trideuteriomethyl)carbamate;tert-butyl N-[2-[4-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)pyrimidin-2-yl]amino]-5-methoxy-N-methyl-2-(prop-2-enoylamino)anilino]ethyl]-N-(trideuteriomethyl)carbamate;3-chloropropanoyl chloride?

tert-butyl N-[2-[2-amino-4-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)pyrimidin-2-yl]amino]-5-methoxy-N-methylanilino]ethyl]-N-(trideuteriomethyl)carbamate;tert-butyl N-[2-[4-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)pyrimidin-2-yl]amino]-5-methoxy-N-methyl-2-(prop-2-enoylamino)anilino]ethyl]-N-(trideuteriomethyl)carbamate;3-chloropropanoyl chloride has a molecular weight of 1302.45 g/mol, XLogP of 13.29, 22 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[2-amino-4-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)pyrimidin-2-yl]amino]-5-methoxy-N-methylanilino]ethyl]-N-(trideuteriomethyl)carbamate;tert-butyl N-[2-[4-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)pyrimidin-2-yl]amino]-5-methoxy-N-methyl-2-(prop-2-enoylamino)anilino]ethyl]-N-(trideuteriomethyl)carbamate;3-chloropropanoyl chloride is sourced from PubChem (CID 157324657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).