1-[5-chloro-2-[[5-chloro-2-[3-(1-oxo-1-phenyl-1λ5-phosphinan-4-yl)anilino]pyrimidin-4-yl]amino]phenyl]-2,2,2-trifluoroethanone;2-[[5-chloro-2-[[5-(4-ethyl-4-oxo-1,4λ5-azaphosphinan-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;[4-(cyclopropylmethyl)-4-oxo-1,4λ5-azaphosphinan-1-yl]-[3-methoxy-4-[[5-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-2-pyridinyl]amino]phenyl]methanone;5-cyclopropyl-2-N-[3-(2-methyl-2-oxo-1,2λ5-oxaphospholan-5-yl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine

C108H114Cl3F9N18O12P4S3 — CID 158594704

About 1-[5-chloro-2-[[5-chloro-2-[3-(1-oxo-1-phenyl-1λ5-phosphinan-4-yl)anilino]pyrimidin-4-yl]amino]phenyl]-2,2,2-trifluoroethanone;2-[[5-chloro-2-[[5-(4-ethyl-4-oxo-1,4λ5-azaphosphinan-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;[4-(cyclopropylmethyl)-4-oxo-1,4λ5-azaphosphinan-1-yl]-[3-methoxy-4-[[5-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-2-pyridinyl]amino]phenyl]methanone;5-cyclopropyl-2-N-[3-(2-methyl-2-oxo-1,2λ5-oxaphospholan-5-yl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine

1-[5-chloro-2-[[5-chloro-2-[3-(1-oxo-1-phenyl-1λ5-phosphinan-4-yl)anilino]pyrimidin-4-yl]amino]phenyl]-2,2,2-trifluoroethanone;2-[[5-chloro-2-[[5-(4-ethyl-4-oxo-1,4λ5-azaphosphinan-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;[4-(cyclopropylmethyl)-4-oxo-1,4λ5-azaphosphinan-1-yl]-[3-methoxy-4-[[5-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-2-pyridinyl]amino]phenyl]methanone;5-cyclopropyl-2-N-[3-(2-methyl-2-oxo-1,2λ5-oxaphospholan-5-yl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (PubChem CID 158594704) has the molecular formula C108H114Cl3F9N18O12P4S3 and a molecular weight of 2353.65 g/mol. Its IUPAC name is 1-[5-chloro-2-[[5-chloro-2-[3-(1-oxo-1-phenyl-1λ5-phosphinan-4-yl)anilino]pyrimidin-4-yl]amino]phenyl]-2,2,2-trifluoroethanone;2-[[5-chloro-2-[[5-(4-ethyl-4-oxo-1,4λ5-azaphosphinan-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;[4-(cyclopropylmethyl)-4-oxo-1,4λ5-azaphosphinan-1-yl]-[3-methoxy-4-[[5-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-2-pyridinyl]amino]phenyl]methanone;5-cyclopropyl-2-N-[3-(2-methyl-2-oxo-1,2λ5-oxaphospholan-5-yl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 1-[5-chloro-2-[[5-chloro-2-[3-(1-oxo-1-phenyl-1λ5-phosphinan-4-yl)anilino]pyrimidin-4-yl]amino]phenyl]-2,2,2-trifluoroethanone;2-[[5-chloro-2-[[5-(4-ethyl-4-oxo-1,4λ5-azaphosphinan-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;[4-(cyclopropylmethyl)-4-oxo-1,4λ5-azaphosphinan-1-yl]-[3-methoxy-4-[[5-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-2-pyridinyl]amino]phenyl]methanone;5-cyclopropyl-2-N-[3-(2-methyl-2-oxo-1,2λ5-oxaphospholan-5-yl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
• PubChem CID: 158594704
• Molecular Formula: C108H114Cl3F9N18O12P4S3
• Molecular Weight: 2353.65 g/mol
• Exact Mass: 2350.59
• IUPAC Name: 1-[5-chloro-2-[[5-chloro-2-[3-(1-oxo-1-phenyl-1λ5-phosphinan-4-yl)anilino]pyrimidin-4-yl]amino]phenyl]-2,2,2-trifluoroethanone;2-[[5-chloro-2-[[5-(4-ethyl-4-oxo-1,4λ5-azaphosphinan-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;[4-(cyclopropylmethyl)-4-oxo-1,4λ5-azaphosphinan-1-yl]-[3-methoxy-4-[[5-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-2-pyridinyl]amino]phenyl]methanone;5-cyclopropyl-2-N-[3-(2-methyl-2-oxo-1,2λ5-oxaphospholan-5-yl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
• SMILES: CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2cccc(C3CCP(C)(=O)O3)c2)ncc1C1CC1.CCP1(=O)CCN(c2cncc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)N(C)C)n3)c2)CC1.COc1cc(C(=O)N2CCP(=O)(CC3CC3)CC2)ccc1Nc1cc(SCc2cccc(C(F)(F)F)c2)c(C(F)(F)F)cn1.O=C(c1cc(Cl)ccc1Nc1nc(Nc2cccc(C3CCP(=O)(c4ccccc4)CC3)c2)ncc1Cl)C(F)(F)F
• InChI: InChI=1S/C30H30F6N3O3PS.C29H24Cl2F3N4O2P.C26H31N4O4PS.C23H29ClN7O3PS/c1-42-25-14-21(28(40)39-9-11-43(41,12-10-39)17-19-5-6-19)7-8-24(25)38-27-15-26(23(16-37-27)30(34,35)36)44-18-20-3-2-4-22(13-20)29(31,32)33;30-20-9-10-25(23(16-20)26(39)29(32,33)34)37-27-24(31)17-35-28(38-27)36-21-6-4-5-19(15-21)18-11-13-41(40,14-12-18)22-7-2-1-3-8-22;1-17(2)36(32,33)24-10-5-4-9-22(24)29-25-21(18-11-12-18)16-27-26(30-25)28-20-8-6-7-19(15-20)23-13-14-35(3,31)34-23;1-4-35(32)11-9-31(10-12-35)18-13-17(14-25-15-18)27-23-26-16-19(24)22(29-23)28-20-7-5-6-8-21(20)36(33,34)30(2)3/h2-4,7-8,13-16,19H,5-6,9-12,17-18H2,1H3,(H,37,38);1-10,15-18H,11-14H2,(H2,35,36,37,38);4-10,15-18,23H,11-14H2,1-3H3,(H2,27,28,29,30);5-8,13-16H,4,9-12H2,1-3H3,(H2,26,27,28,29)
• InChIKey: HUWMCOZWIVPKST-UHFFFAOYSA-N
• XLogP: 27.83
• TPSA: 386.21 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 29
• Rotatable Bonds: 32
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2353.65
LogP ≤ 5	27.83
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-2-[[5-chloro-2-[3-(1-oxo-1-phenyl-1λ5-phosphinan-4-yl)anilino]pyrimidin-4-yl]amino]phenyl]-2,2,2-trifluoroethanone;2-[[5-chloro-2-[[5-(4-ethyl-4-oxo-1,4λ5-azaphosphinan-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;[4-(cyclopropylmethyl)-4-oxo-1,4λ5-azaphosphinan-1-yl]-[3-methoxy-4-[[5-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-2-pyridinyl]amino]phenyl]methanone;5-cyclopropyl-2-N-[3-(2-methyl-2-oxo-1,2λ5-oxaphospholan-5-yl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?

The IUPAC name of 1-[5-chloro-2-[[5-chloro-2-[3-(1-oxo-1-phenyl-1λ5-phosphinan-4-yl)anilino]pyrimidin-4-yl]amino]phenyl]-2,2,2-trifluoroethanone;2-[[5-chloro-2-[[5-(4-ethyl-4-oxo-1,4λ5-azaphosphinan-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;[4-(cyclopropylmethyl)-4-oxo-1,4λ5-azaphosphinan-1-yl]-[3-methoxy-4-[[5-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-2-pyridinyl]amino]phenyl]methanone;5-cyclopropyl-2-N-[3-(2-methyl-2-oxo-1,2λ5-oxaphospholan-5-yl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (CID 158594704) is 1-[5-chloro-2-[[5-chloro-2-[3-(1-oxo-1-phenyl-1λ5-phosphinan-4-yl)anilino]pyrimidin-4-yl]amino]phenyl]-2,2,2-trifluoroethanone;2-[[5-chloro-2-[[5-(4-ethyl-4-oxo-1,4λ5-azaphosphinan-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;[4-(cyclopropylmethyl)-4-oxo-1,4λ5-azaphosphinan-1-yl]-[3-methoxy-4-[[5-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-2-pyridinyl]amino]phenyl]methanone;5-cyclopropyl-2-N-[3-(2-methyl-2-oxo-1,2λ5-oxaphospholan-5-yl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.

What is the SMILES notation for 1-[5-chloro-2-[[5-chloro-2-[3-(1-oxo-1-phenyl-1λ5-phosphinan-4-yl)anilino]pyrimidin-4-yl]amino]phenyl]-2,2,2-trifluoroethanone;2-[[5-chloro-2-[[5-(4-ethyl-4-oxo-1,4λ5-azaphosphinan-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;[4-(cyclopropylmethyl)-4-oxo-1,4λ5-azaphosphinan-1-yl]-[3-methoxy-4-[[5-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-2-pyridinyl]amino]phenyl]methanone;5-cyclopropyl-2-N-[3-(2-methyl-2-oxo-1,2λ5-oxaphospholan-5-yl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?

The canonical SMILES for 1-[5-chloro-2-[[5-chloro-2-[3-(1-oxo-1-phenyl-1λ5-phosphinan-4-yl)anilino]pyrimidin-4-yl]amino]phenyl]-2,2,2-trifluoroethanone;2-[[5-chloro-2-[[5-(4-ethyl-4-oxo-1,4λ5-azaphosphinan-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;[4-(cyclopropylmethyl)-4-oxo-1,4λ5-azaphosphinan-1-yl]-[3-methoxy-4-[[5-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-2-pyridinyl]amino]phenyl]methanone;5-cyclopropyl-2-N-[3-(2-methyl-2-oxo-1,2λ5-oxaphospholan-5-yl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2cccc(C3CCP(C)(=O)O3)c2)ncc1C1CC1.CCP1(=O)CCN(c2cncc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)N(C)C)n3)c2)CC1.COc1cc(C(=O)N2CCP(=O)(CC3CC3)CC2)ccc1Nc1cc(SCc2cccc(C(F)(F)F)c2)c(C(F)(F)F)cn1.O=C(c1cc(Cl)ccc1Nc1nc(Nc2cccc(C3CCP(=O)(c4ccccc4)CC3)c2)ncc1Cl)C(F)(F)F.

What is the InChIKey of 1-[5-chloro-2-[[5-chloro-2-[3-(1-oxo-1-phenyl-1λ5-phosphinan-4-yl)anilino]pyrimidin-4-yl]amino]phenyl]-2,2,2-trifluoroethanone;2-[[5-chloro-2-[[5-(4-ethyl-4-oxo-1,4λ5-azaphosphinan-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;[4-(cyclopropylmethyl)-4-oxo-1,4λ5-azaphosphinan-1-yl]-[3-methoxy-4-[[5-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-2-pyridinyl]amino]phenyl]methanone;5-cyclopropyl-2-N-[3-(2-methyl-2-oxo-1,2λ5-oxaphospholan-5-yl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?

The InChIKey is HUWMCOZWIVPKST-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F6N3O3PS.C29H24Cl2F3N4O2P.C26H31N4O4PS.C23H29ClN7O3PS/c1-42-25-14-21(28(40)39-9-11-43(41,12-10-39)17-19-5-6-19)7-8-24(25)38-27-15-26(23(16-37-27)30(34,35)36)44-18-20-3-2-4-22(13-20)29(31,32)33;30-20-9-10-25(23(16-20)26(39)29(32,33)34)37-27-24(31)17-35-28(38-27)36-21-6-4-5-19(15-21)18-11-13-41(40,14-12-18)22-7-2-1-3-8-22;1-17(2)36(32,33)24-10-5-4-9-22(24)29-25-21(18-11-12-18)16-27-26(30-25)28-20-8-6-7-19(15-20)23-13-14-35(3,31)34-23;1-4-35(32)11-9-31(10-12-35)18-13-17(14-25-15-18)27-23-26-16-19(24)22(29-23)28-20-7-5-6-8-21(20)36(33,34)30(2)3/h2-4,7-8,13-16,19H,5-6,9-12,17-18H2,1H3,(H,37,38);1-10,15-18H,11-14H2,(H2,35,36,37,38);4-10,15-18,23H,11-14H2,1-3H3,(H2,27,28,29,30);5-8,13-16H,4,9-12H2,1-3H3,(H2,26,27,28,29).

What are the key properties of 1-[5-chloro-2-[[5-chloro-2-[3-(1-oxo-1-phenyl-1λ5-phosphinan-4-yl)anilino]pyrimidin-4-yl]amino]phenyl]-2,2,2-trifluoroethanone;2-[[5-chloro-2-[[5-(4-ethyl-4-oxo-1,4λ5-azaphosphinan-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;[4-(cyclopropylmethyl)-4-oxo-1,4λ5-azaphosphinan-1-yl]-[3-methoxy-4-[[5-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-2-pyridinyl]amino]phenyl]methanone;5-cyclopropyl-2-N-[3-(2-methyl-2-oxo-1,2λ5-oxaphospholan-5-yl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?

1-[5-chloro-2-[[5-chloro-2-[3-(1-oxo-1-phenyl-1λ5-phosphinan-4-yl)anilino]pyrimidin-4-yl]amino]phenyl]-2,2,2-trifluoroethanone;2-[[5-chloro-2-[[5-(4-ethyl-4-oxo-1,4λ5-azaphosphinan-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;[4-(cyclopropylmethyl)-4-oxo-1,4λ5-azaphosphinan-1-yl]-[3-methoxy-4-[[5-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-2-pyridinyl]amino]phenyl]methanone;5-cyclopropyl-2-N-[3-(2-methyl-2-oxo-1,2λ5-oxaphospholan-5-yl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine has a molecular weight of 2353.65 g/mol, XLogP of 27.83, 32 rotatable bonds, 7 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-chloro-2-[[5-chloro-2-[3-(1-oxo-1-phenyl-1λ5-phosphinan-4-yl)anilino]pyrimidin-4-yl]amino]phenyl]-2,2,2-trifluoroethanone;2-[[5-chloro-2-[[5-(4-ethyl-4-oxo-1,4λ5-azaphosphinan-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;[4-(cyclopropylmethyl)-4-oxo-1,4λ5-azaphosphinan-1-yl]-[3-methoxy-4-[[5-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-2-pyridinyl]amino]phenyl]methanone;5-cyclopropyl-2-N-[3-(2-methyl-2-oxo-1,2λ5-oxaphospholan-5-yl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 158594704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).