N-[5-[4-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carbonyl]-2-chlorophenyl]prop-2-enamide;2,2,3,3-tetrafluoro-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-6-methylhept-5-ene-1,4-dione;(Z)-7,7,7-trifluoro-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-6-phenylhept-5-ene-1,4-dione

C94H92ClF7N22O9S3 — CID 158391905

About N-[5-[4-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carbonyl]-2-chlorophenyl]prop-2-enamide;2,2,3,3-tetrafluoro-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-6-methylhept-5-ene-1,4-dione;(Z)-7,7,7-trifluoro-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-6-phenylhept-5-ene-1,4-dione

N-[5-[4-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carbonyl]-2-chlorophenyl]prop-2-enamide;2,2,3,3-tetrafluoro-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-6-methylhept-5-ene-1,4-dione;(Z)-7,7,7-trifluoro-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-6-phenylhept-5-ene-1,4-dione (PubChem CID 158391905) has the molecular formula C94H92ClF7N22O9S3 and a molecular weight of 1938.55 g/mol. Its IUPAC name is N-[5-[4-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carbonyl]-2-chlorophenyl]prop-2-enamide;2,2,3,3-tetrafluoro-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-6-methylhept-5-ene-1,4-dione;(Z)-7,7,7-trifluoro-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-6-phenylhept-5-ene-1,4-dione.

Molecular Properties

• Compound Name: N-[5-[4-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carbonyl]-2-chlorophenyl]prop-2-enamide;2,2,3,3-tetrafluoro-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-6-methylhept-5-ene-1,4-dione;(Z)-7,7,7-trifluoro-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-6-phenylhept-5-ene-1,4-dione
• PubChem CID: 158391905
• Molecular Formula: C94H92ClF7N22O9S3
• Molecular Weight: 1938.55 g/mol
• Exact Mass: 1936.62
• IUPAC Name: N-[5-[4-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carbonyl]-2-chlorophenyl]prop-2-enamide;2,2,3,3-tetrafluoro-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-6-methylhept-5-ene-1,4-dione;(Z)-7,7,7-trifluoro-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-6-phenylhept-5-ene-1,4-dione
• SMILES: C=CC(=O)Nc1cc(C(=O)N2CC=C(c3cc4nc(-c5cnc(N)nc5)nc(N5CCOCC5)c4s3)CC2)ccc1Cl.CC(C)=CC(=O)C(F)(F)C(F)(F)C(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1.O=C(/C=C(/c1ccccc1)C(F)(F)F)CCC(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1
• InChI: InChI=1S/C35H34F3N7O3S.C30H31F4N7O3S.C29H27ClN8O3S/c36-35(37,38)28(23-5-2-1-3-6-23)19-24(46)9-10-31(47)44-13-11-43(12-14-44)22-25-20-30-32(49-25)34(45-15-17-48-18-16-45)41-33(40-30)26-7-4-8-29-27(26)21-39-42-29;1-18(2)14-24(42)29(31,32)30(33,34)28(43)41-8-6-39(7-9-41)17-19-15-23-25(45-19)27(40-10-12-44-13-11-40)37-26(36-23)20-4-3-5-22-21(20)16-35-38-22;1-2-24(39)34-21-13-18(3-4-20(21)30)28(40)38-7-5-17(6-8-38)23-14-22-25(42-23)27(37-9-11-41-12-10-37)36-26(35-22)19-15-32-29(31)33-16-19/h1-8,19-21H,9-18,22H2,(H,39,42);3-5,14-16H,6-13,17H2,1-2H3,(H,35,38);2-5,13-16H,1,6-12H2,(H,34,39)(H2,31,32,33)/b28-19-
• InChIKey: GXBIFWZWQVLVLL-GYKXAUJYSA-N
• XLogP: 14.51
• TPSA: 354.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 28
• Rotatable Bonds: 23
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1938.55
LogP ≤ 5	14.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carbonyl]-2-chlorophenyl]prop-2-enamide;2,2,3,3-tetrafluoro-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-6-methylhept-5-ene-1,4-dione;(Z)-7,7,7-trifluoro-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-6-phenylhept-5-ene-1,4-dione?

The IUPAC name of N-[5-[4-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carbonyl]-2-chlorophenyl]prop-2-enamide;2,2,3,3-tetrafluoro-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-6-methylhept-5-ene-1,4-dione;(Z)-7,7,7-trifluoro-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-6-phenylhept-5-ene-1,4-dione (CID 158391905) is N-[5-[4-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carbonyl]-2-chlorophenyl]prop-2-enamide;2,2,3,3-tetrafluoro-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-6-methylhept-5-ene-1,4-dione;(Z)-7,7,7-trifluoro-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-6-phenylhept-5-ene-1,4-dione.

What is the SMILES notation for N-[5-[4-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carbonyl]-2-chlorophenyl]prop-2-enamide;2,2,3,3-tetrafluoro-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-6-methylhept-5-ene-1,4-dione;(Z)-7,7,7-trifluoro-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-6-phenylhept-5-ene-1,4-dione?

The canonical SMILES for N-[5-[4-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carbonyl]-2-chlorophenyl]prop-2-enamide;2,2,3,3-tetrafluoro-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-6-methylhept-5-ene-1,4-dione;(Z)-7,7,7-trifluoro-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-6-phenylhept-5-ene-1,4-dione is C=CC(=O)Nc1cc(C(=O)N2CC=C(c3cc4nc(-c5cnc(N)nc5)nc(N5CCOCC5)c4s3)CC2)ccc1Cl.CC(C)=CC(=O)C(F)(F)C(F)(F)C(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1.O=C(/C=C(/c1ccccc1)C(F)(F)F)CCC(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1.

What is the InChIKey of N-[5-[4-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carbonyl]-2-chlorophenyl]prop-2-enamide;2,2,3,3-tetrafluoro-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-6-methylhept-5-ene-1,4-dione;(Z)-7,7,7-trifluoro-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-6-phenylhept-5-ene-1,4-dione?

The InChIKey is GXBIFWZWQVLVLL-GYKXAUJYSA-N. The full InChI is InChI=1S/C35H34F3N7O3S.C30H31F4N7O3S.C29H27ClN8O3S/c36-35(37,38)28(23-5-2-1-3-6-23)19-24(46)9-10-31(47)44-13-11-43(12-14-44)22-25-20-30-32(49-25)34(45-15-17-48-18-16-45)41-33(40-30)26-7-4-8-29-27(26)21-39-42-29;1-18(2)14-24(42)29(31,32)30(33,34)28(43)41-8-6-39(7-9-41)17-19-15-23-25(45-19)27(40-10-12-44-13-11-40)37-26(36-23)20-4-3-5-22-21(20)16-35-38-22;1-2-24(39)34-21-13-18(3-4-20(21)30)28(40)38-7-5-17(6-8-38)23-14-22-25(42-23)27(37-9-11-41-12-10-37)36-26(35-22)19-15-32-29(31)33-16-19/h1-8,19-21H,9-18,22H2,(H,39,42);3-5,14-16H,6-13,17H2,1-2H3,(H,35,38);2-5,13-16H,1,6-12H2,(H,34,39)(H2,31,32,33)/b28-19-;;.

What are the key properties of N-[5-[4-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carbonyl]-2-chlorophenyl]prop-2-enamide;2,2,3,3-tetrafluoro-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-6-methylhept-5-ene-1,4-dione;(Z)-7,7,7-trifluoro-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-6-phenylhept-5-ene-1,4-dione?

N-[5-[4-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carbonyl]-2-chlorophenyl]prop-2-enamide;2,2,3,3-tetrafluoro-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-6-methylhept-5-ene-1,4-dione;(Z)-7,7,7-trifluoro-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-6-phenylhept-5-ene-1,4-dione has a molecular weight of 1938.55 g/mol, XLogP of 14.51, 23 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[4-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carbonyl]-2-chlorophenyl]prop-2-enamide;2,2,3,3-tetrafluoro-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-6-methylhept-5-ene-1,4-dione;(Z)-7,7,7-trifluoro-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-6-phenylhept-5-ene-1,4-dione is sourced from PubChem (CID 158391905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).