4-[[4-(aminomethyl)phenyl]methoxy]-6-chloropyrimidin-2-amine;tert-butyl (Z)-3-[6-[2-[[4-[(2-amino-6-chloropyrimidin-4-yl)oxymethyl]phenyl]methylcarbamoyloxy]ethyl-methylamino]-1-benzothiophen-2-yl]-2-isocyanoprop-2-enoate;tert-butyl (Z)-3-[6-[2-hydroxyethyl(methyl)amino]-1-benzothiophen-2-yl]-2-isocyanoprop-2-enoate

C63H68Cl2N12O9S2 — CID 158468830

About 4-[[4-(aminomethyl)phenyl]methoxy]-6-chloropyrimidin-2-amine;tert-butyl (Z)-3-[6-[2-[[4-[(2-amino-6-chloropyrimidin-4-yl)oxymethyl]phenyl]methylcarbamoyloxy]ethyl-methylamino]-1-benzothiophen-2-yl]-2-isocyanoprop-2-enoate;tert-butyl (Z)-3-[6-[2-hydroxyethyl(methyl)amino]-1-benzothiophen-2-yl]-2-isocyanoprop-2-enoate

4-[[4-(aminomethyl)phenyl]methoxy]-6-chloropyrimidin-2-amine;tert-butyl (Z)-3-[6-[2-[[4-[(2-amino-6-chloropyrimidin-4-yl)oxymethyl]phenyl]methylcarbamoyloxy]ethyl-methylamino]-1-benzothiophen-2-yl]-2-isocyanoprop-2-enoate;tert-butyl (Z)-3-[6-[2-hydroxyethyl(methyl)amino]-1-benzothiophen-2-yl]-2-isocyanoprop-2-enoate (PubChem CID 158468830) has the molecular formula C63H68Cl2N12O9S2 and a molecular weight of 1272.35 g/mol. Its IUPAC name is 4-[[4-(aminomethyl)phenyl]methoxy]-6-chloropyrimidin-2-amine;tert-butyl (Z)-3-[6-[2-[[4-[(2-amino-6-chloropyrimidin-4-yl)oxymethyl]phenyl]methylcarbamoyloxy]ethyl-methylamino]-1-benzothiophen-2-yl]-2-isocyanoprop-2-enoate;tert-butyl (Z)-3-[6-[2-hydroxyethyl(methyl)amino]-1-benzothiophen-2-yl]-2-isocyanoprop-2-enoate.

Molecular Properties

• Compound Name: 4-[[4-(aminomethyl)phenyl]methoxy]-6-chloropyrimidin-2-amine;tert-butyl (Z)-3-[6-[2-[[4-[(2-amino-6-chloropyrimidin-4-yl)oxymethyl]phenyl]methylcarbamoyloxy]ethyl-methylamino]-1-benzothiophen-2-yl]-2-isocyanoprop-2-enoate;tert-butyl (Z)-3-[6-[2-hydroxyethyl(methyl)amino]-1-benzothiophen-2-yl]-2-isocyanoprop-2-enoate
• PubChem CID: 158468830
• Molecular Formula: C63H68Cl2N12O9S2
• Molecular Weight: 1272.35 g/mol
• Exact Mass: 1270.41
• IUPAC Name: 4-[[4-(aminomethyl)phenyl]methoxy]-6-chloropyrimidin-2-amine;tert-butyl (Z)-3-[6-[2-[[4-[(2-amino-6-chloropyrimidin-4-yl)oxymethyl]phenyl]methylcarbamoyloxy]ethyl-methylamino]-1-benzothiophen-2-yl]-2-isocyanoprop-2-enoate;tert-butyl (Z)-3-[6-[2-hydroxyethyl(methyl)amino]-1-benzothiophen-2-yl]-2-isocyanoprop-2-enoate
• SMILES: NCc1ccc(COc2cc(Cl)nc(N)n2)cc1.[C-]#[N+]/C(=C\c1cc2ccc(N(C)CCO)cc2s1)C(=O)OC(C)(C)C.[C-]#[N+]/C(=C\c1cc2ccc(N(C)CCOC(=O)NCc3ccc(COc4cc(Cl)nc(N)n4)cc3)cc2s1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C32H33ClN6O5S.C19H22N2O3S.C12H13ClN4O/c1-32(2,3)44-29(40)25(35-4)16-24-14-22-10-11-23(15-26(22)45-24)39(5)12-13-42-31(41)36-18-20-6-8-21(9-7-20)19-43-28-17-27(33)37-30(34)38-28;1-19(2,3)24-18(23)16(20-4)12-15-10-13-6-7-14(11-17(13)25-15)21(5)8-9-22;13-10-5-11(17-12(15)16-10)18-7-9-3-1-8(6-14)2-4-9/h6-11,14-17H,12-13,18-19H2,1-3,5H3,(H,36,41)(H2,34,37,38);6-7,10-12,22H,8-9H2,1-3,5H3;1-5H,6-7,14H2,(H2,15,16,17)/b25-16-;16-12-
• InChIKey: HGCBMFSBONUXFI-SDNHBVMLSA-N
• XLogP: 12.15
• TPSA: 274.44 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 20
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1272.35
LogP ≤ 5	12.15
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(aminomethyl)phenyl]methoxy]-6-chloropyrimidin-2-amine;tert-butyl (Z)-3-[6-[2-[[4-[(2-amino-6-chloropyrimidin-4-yl)oxymethyl]phenyl]methylcarbamoyloxy]ethyl-methylamino]-1-benzothiophen-2-yl]-2-isocyanoprop-2-enoate;tert-butyl (Z)-3-[6-[2-hydroxyethyl(methyl)amino]-1-benzothiophen-2-yl]-2-isocyanoprop-2-enoate?

The IUPAC name of 4-[[4-(aminomethyl)phenyl]methoxy]-6-chloropyrimidin-2-amine;tert-butyl (Z)-3-[6-[2-[[4-[(2-amino-6-chloropyrimidin-4-yl)oxymethyl]phenyl]methylcarbamoyloxy]ethyl-methylamino]-1-benzothiophen-2-yl]-2-isocyanoprop-2-enoate;tert-butyl (Z)-3-[6-[2-hydroxyethyl(methyl)amino]-1-benzothiophen-2-yl]-2-isocyanoprop-2-enoate (CID 158468830) is 4-[[4-(aminomethyl)phenyl]methoxy]-6-chloropyrimidin-2-amine;tert-butyl (Z)-3-[6-[2-[[4-[(2-amino-6-chloropyrimidin-4-yl)oxymethyl]phenyl]methylcarbamoyloxy]ethyl-methylamino]-1-benzothiophen-2-yl]-2-isocyanoprop-2-enoate;tert-butyl (Z)-3-[6-[2-hydroxyethyl(methyl)amino]-1-benzothiophen-2-yl]-2-isocyanoprop-2-enoate.

What is the SMILES notation for 4-[[4-(aminomethyl)phenyl]methoxy]-6-chloropyrimidin-2-amine;tert-butyl (Z)-3-[6-[2-[[4-[(2-amino-6-chloropyrimidin-4-yl)oxymethyl]phenyl]methylcarbamoyloxy]ethyl-methylamino]-1-benzothiophen-2-yl]-2-isocyanoprop-2-enoate;tert-butyl (Z)-3-[6-[2-hydroxyethyl(methyl)amino]-1-benzothiophen-2-yl]-2-isocyanoprop-2-enoate?

The canonical SMILES for 4-[[4-(aminomethyl)phenyl]methoxy]-6-chloropyrimidin-2-amine;tert-butyl (Z)-3-[6-[2-[[4-[(2-amino-6-chloropyrimidin-4-yl)oxymethyl]phenyl]methylcarbamoyloxy]ethyl-methylamino]-1-benzothiophen-2-yl]-2-isocyanoprop-2-enoate;tert-butyl (Z)-3-[6-[2-hydroxyethyl(methyl)amino]-1-benzothiophen-2-yl]-2-isocyanoprop-2-enoate is NCc1ccc(COc2cc(Cl)nc(N)n2)cc1.[C-]#[N+]/C(=C\c1cc2ccc(N(C)CCO)cc2s1)C(=O)OC(C)(C)C.[C-]#[N+]/C(=C\c1cc2ccc(N(C)CCOC(=O)NCc3ccc(COc4cc(Cl)nc(N)n4)cc3)cc2s1)C(=O)OC(C)(C)C.

What is the InChIKey of 4-[[4-(aminomethyl)phenyl]methoxy]-6-chloropyrimidin-2-amine;tert-butyl (Z)-3-[6-[2-[[4-[(2-amino-6-chloropyrimidin-4-yl)oxymethyl]phenyl]methylcarbamoyloxy]ethyl-methylamino]-1-benzothiophen-2-yl]-2-isocyanoprop-2-enoate;tert-butyl (Z)-3-[6-[2-hydroxyethyl(methyl)amino]-1-benzothiophen-2-yl]-2-isocyanoprop-2-enoate?

The InChIKey is HGCBMFSBONUXFI-SDNHBVMLSA-N. The full InChI is InChI=1S/C32H33ClN6O5S.C19H22N2O3S.C12H13ClN4O/c1-32(2,3)44-29(40)25(35-4)16-24-14-22-10-11-23(15-26(22)45-24)39(5)12-13-42-31(41)36-18-20-6-8-21(9-7-20)19-43-28-17-27(33)37-30(34)38-28;1-19(2,3)24-18(23)16(20-4)12-15-10-13-6-7-14(11-17(13)25-15)21(5)8-9-22;13-10-5-11(17-12(15)16-10)18-7-9-3-1-8(6-14)2-4-9/h6-11,14-17H,12-13,18-19H2,1-3,5H3,(H,36,41)(H2,34,37,38);6-7,10-12,22H,8-9H2,1-3,5H3;1-5H,6-7,14H2,(H2,15,16,17)/b25-16-;16-12-;.

What are the key properties of 4-[[4-(aminomethyl)phenyl]methoxy]-6-chloropyrimidin-2-amine;tert-butyl (Z)-3-[6-[2-[[4-[(2-amino-6-chloropyrimidin-4-yl)oxymethyl]phenyl]methylcarbamoyloxy]ethyl-methylamino]-1-benzothiophen-2-yl]-2-isocyanoprop-2-enoate;tert-butyl (Z)-3-[6-[2-hydroxyethyl(methyl)amino]-1-benzothiophen-2-yl]-2-isocyanoprop-2-enoate?

4-[[4-(aminomethyl)phenyl]methoxy]-6-chloropyrimidin-2-amine;tert-butyl (Z)-3-[6-[2-[[4-[(2-amino-6-chloropyrimidin-4-yl)oxymethyl]phenyl]methylcarbamoyloxy]ethyl-methylamino]-1-benzothiophen-2-yl]-2-isocyanoprop-2-enoate;tert-butyl (Z)-3-[6-[2-hydroxyethyl(methyl)amino]-1-benzothiophen-2-yl]-2-isocyanoprop-2-enoate has a molecular weight of 1272.35 g/mol, XLogP of 12.15, 20 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-(aminomethyl)phenyl]methoxy]-6-chloropyrimidin-2-amine;tert-butyl (Z)-3-[6-[2-[[4-[(2-amino-6-chloropyrimidin-4-yl)oxymethyl]phenyl]methylcarbamoyloxy]ethyl-methylamino]-1-benzothiophen-2-yl]-2-isocyanoprop-2-enoate;tert-butyl (Z)-3-[6-[2-hydroxyethyl(methyl)amino]-1-benzothiophen-2-yl]-2-isocyanoprop-2-enoate is sourced from PubChem (CID 158468830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).