4-[(3-tert-butylphenyl)methyl]-5-chloro-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;N-(4-chloro-3-methoxyphenyl)-4-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-2-amine;3-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]methyl]-N-propan-2-ylbenzenesulfonamide;1-[4-[[5-fluoro-2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]pyrimidin-4-yl]methyl]phenyl]-2-phenylethanone

C107H120Cl3F4N21O5S — CID 160953027

IUPAC4-[(3-tert-butylphenyl)methyl]-5-chloro-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;N-(4-chloro-3-methoxyphenyl)-4-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-2-amine;3-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]methyl]-N-propan-2-ylbenzenesulfonamide;1-[4-[[5-fluoro-2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]pyrimidin-4-yl]methyl]phenyl]-2-phenylethanone
SMILESCC(C)NS(=O)(=O)c1cccc(Cc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2Cl)c1.CN1CCN(C(=O)Cc2ccc(Nc3ncc(F)c(Cc4ccc(C(=O)Cc5ccccc5)cc4)n3)cc2)CC1.CN1CCN(c2ccc(Nc3ncc(Cl)c(Cc4cccc(C(C)(C)C)c4)n3)cc2)CC1.COc1cc(Nc2ncc(C(F)(F)F)c(Cc3ccc(N4CCN(C)CC4)cc3)n2)ccc1Cl
InChIInChI=1S/C32H32FN5O2.C26H32ClN5.C25H31ClN6O2S.C24H25ClF3N5O/c1-37-15-17-38(18-16-37)31(40)21-25-9-13-27(14-10-25)35-32-34-22-28(33)29(36-32)19-24-7-11-26(12-8-24)30(39)20-23-5-3-2-4-6-23;1-26(2,3)20-7-5-6-19(16-20)17-24-23(27)18-28-25(30-24)29-21-8-10-22(11-9-21)32-14-12-31(4)13-15-32;1-18(2)30-35(33,34)22-6-4-5-19(15-22)16-24-23(26)17-27-25(29-24)28-20-7-9-21(10-8-20)32-13-11-31(3)12-14-32;1-32-9-11-33(12-10-32)18-6-3-16(4-7-18)13-21-19(24(26,27)28)15-29-23(31-21)30-17-5-8-20(25)22(14-17)34-2/h2-14,22H,15-21H2,1H3,(H,34,35,36);5-11,16,18H,12-15,17H2,1-4H3,(H,28,29,30);4-10,15,17-18,30H,11-14,16H2,1-3H3,(H,27,28,29);3-8,14-15H,9-13H2,1-2H3,(H,29,30,31)
InChIKeySVZZKQBKMDDZKC-UHFFFAOYSA-N
MW1994.70 g/mol
LogP19.35
Rot. Bonds28

About 4-[(3-tert-butylphenyl)methyl]-5-chloro-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;N-(4-chloro-3-methoxyphenyl)-4-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-2-amine;3-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]methyl]-N-propan-2-ylbenzenesulfonamide;1-[4-[[5-fluoro-2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]pyrimidin-4-yl]methyl]phenyl]-2-phenylethanone

4-[(3-tert-butylphenyl)methyl]-5-chloro-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;N-(4-chloro-3-methoxyphenyl)-4-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-2-amine;3-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]methyl]-N-propan-2-ylbenzenesulfonamide;1-[4-[[5-fluoro-2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]pyrimidin-4-yl]methyl]phenyl]-2-phenylethanone (PubChem CID 160953027) has the molecular formula C107H120Cl3F4N21O5S and a molecular weight of 1994.70 g/mol. Its IUPAC name is 4-[(3-tert-butylphenyl)methyl]-5-chloro-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;N-(4-chloro-3-methoxyphenyl)-4-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-2-amine;3-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]methyl]-N-propan-2-ylbenzenesulfonamide;1-[4-[[5-fluoro-2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]pyrimidin-4-yl]methyl]phenyl]-2-phenylethanone.

Molecular Properties

Compound Name4-[(3-tert-butylphenyl)methyl]-5-chloro-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;N-(4-chloro-3-methoxyphenyl)-4-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-2-amine;3-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]methyl]-N-propan-2-ylbenzenesulfonamide;1-[4-[[5-fluoro-2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]pyrimidin-4-yl]methyl]phenyl]-2-phenylethanone
PubChem CID160953027
Molecular FormulaC107H120Cl3F4N21O5S
Molecular Weight1994.70 g/mol
Exact Mass1991.85
IUPAC Name4-[(3-tert-butylphenyl)methyl]-5-chloro-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;N-(4-chloro-3-methoxyphenyl)-4-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-2-amine;3-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]methyl]-N-propan-2-ylbenzenesulfonamide;1-[4-[[5-fluoro-2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]pyrimidin-4-yl]methyl]phenyl]-2-phenylethanone
SMILESCC(C)NS(=O)(=O)c1cccc(Cc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2Cl)c1.CN1CCN(C(=O)Cc2ccc(Nc3ncc(F)c(Cc4ccc(C(=O)Cc5ccccc5)cc4)n3)cc2)CC1.CN1CCN(c2ccc(Nc3ncc(Cl)c(Cc4cccc(C(C)(C)C)c4)n3)cc2)CC1.COc1cc(Nc2ncc(C(F)(F)F)c(Cc3ccc(N4CCN(C)CC4)cc3)n2)ccc1Cl
InChIInChI=1S/C32H32FN5O2.C26H32ClN5.C25H31ClN6O2S.C24H25ClF3N5O/c1-37-15-17-38(18-16-37)31(40)21-25-9-13-27(14-10-25)35-32-34-22-28(33)29(36-32)19-24-7-11-26(12-8-24)30(39)20-23-5-3-2-4-6-23;1-26(2,3)20-7-5-6-19(16-20)17-24-23(27)18-28-25(30-24)29-21-8-10-22(11-9-21)32-14-12-31(4)13-15-32;1-18(2)30-35(33,34)22-6-4-5-19(15-22)16-24-23(26)17-27-25(29-24)28-20-7-9-21(10-8-20)32-13-11-31(3)12-14-32;1-32-9-11-33(12-10-32)18-6-3-16(4-7-18)13-21-19(24(26,27)28)15-29-23(31-21)30-17-5-8-20(25)22(14-17)34-2/h2-14,22H,15-21H2,1H3,(H,34,35,36);5-11,16,18H,12-15,17H2,1-4H3,(H,28,29,30);4-10,15,17-18,30H,11-14,16H2,1-3H3,(H,27,28,29);3-8,14-15H,9-13H2,1-2H3,(H,29,30,31)
InChIKeySVZZKQBKMDDZKC-UHFFFAOYSA-N
XLogP19.35
TPSA266.70 Ų
H-Bond Donors5
H-Bond Acceptors24
Rotatable Bonds28
Heavy Atoms141
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001994.70
LogP ≤ 519.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze 4-[(3-tert-butylphenyl)methyl]-5-chloro-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;N-(4-chloro-3-methoxyphenyl)-4-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-2-amine;3-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]methyl]-N-propan-2-ylbenzenesulfonamide;1-[4-[[5-fluoro-2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]pyrimidin-4-yl]methyl]phenyl]-2-phenylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-tert-butylphenyl)methyl]-5-chloro-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;N-(4-chloro-3-methoxyphenyl)-4-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-2-amine;3-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]methyl]-N-propan-2-ylbenzenesulfonamide;1-[4-[[5-fluoro-2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]pyrimidin-4-yl]methyl]phenyl]-2-phenylethanone?
The IUPAC name of 4-[(3-tert-butylphenyl)methyl]-5-chloro-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;N-(4-chloro-3-methoxyphenyl)-4-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-2-amine;3-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]methyl]-N-propan-2-ylbenzenesulfonamide;1-[4-[[5-fluoro-2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]pyrimidin-4-yl]methyl]phenyl]-2-phenylethanone (CID 160953027) is 4-[(3-tert-butylphenyl)methyl]-5-chloro-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;N-(4-chloro-3-methoxyphenyl)-4-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-2-amine;3-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]methyl]-N-propan-2-ylbenzenesulfonamide;1-[4-[[5-fluoro-2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]pyrimidin-4-yl]methyl]phenyl]-2-phenylethanone.
What is the SMILES notation for 4-[(3-tert-butylphenyl)methyl]-5-chloro-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;N-(4-chloro-3-methoxyphenyl)-4-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-2-amine;3-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]methyl]-N-propan-2-ylbenzenesulfonamide;1-[4-[[5-fluoro-2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]pyrimidin-4-yl]methyl]phenyl]-2-phenylethanone?
The canonical SMILES for 4-[(3-tert-butylphenyl)methyl]-5-chloro-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;N-(4-chloro-3-methoxyphenyl)-4-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-2-amine;3-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]methyl]-N-propan-2-ylbenzenesulfonamide;1-[4-[[5-fluoro-2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]pyrimidin-4-yl]methyl]phenyl]-2-phenylethanone is CC(C)NS(=O)(=O)c1cccc(Cc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2Cl)c1.CN1CCN(C(=O)Cc2ccc(Nc3ncc(F)c(Cc4ccc(C(=O)Cc5ccccc5)cc4)n3)cc2)CC1.CN1CCN(c2ccc(Nc3ncc(Cl)c(Cc4cccc(C(C)(C)C)c4)n3)cc2)CC1.COc1cc(Nc2ncc(C(F)(F)F)c(Cc3ccc(N4CCN(C)CC4)cc3)n2)ccc1Cl.
What is the InChIKey of 4-[(3-tert-butylphenyl)methyl]-5-chloro-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;N-(4-chloro-3-methoxyphenyl)-4-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-2-amine;3-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]methyl]-N-propan-2-ylbenzenesulfonamide;1-[4-[[5-fluoro-2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]pyrimidin-4-yl]methyl]phenyl]-2-phenylethanone?
The InChIKey is SVZZKQBKMDDZKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32FN5O2.C26H32ClN5.C25H31ClN6O2S.C24H25ClF3N5O/c1-37-15-17-38(18-16-37)31(40)21-25-9-13-27(14-10-25)35-32-34-22-28(33)29(36-32)19-24-7-11-26(12-8-24)30(39)20-23-5-3-2-4-6-23;1-26(2,3)20-7-5-6-19(16-20)17-24-23(27)18-28-25(30-24)29-21-8-10-22(11-9-21)32-14-12-31(4)13-15-32;1-18(2)30-35(33,34)22-6-4-5-19(15-22)16-24-23(26)17-27-25(29-24)28-20-7-9-21(10-8-20)32-13-11-31(3)12-14-32;1-32-9-11-33(12-10-32)18-6-3-16(4-7-18)13-21-19(24(26,27)28)15-29-23(31-21)30-17-5-8-20(25)22(14-17)34-2/h2-14,22H,15-21H2,1H3,(H,34,35,36);5-11,16,18H,12-15,17H2,1-4H3,(H,28,29,30);4-10,15,17-18,30H,11-14,16H2,1-3H3,(H,27,28,29);3-8,14-15H,9-13H2,1-2H3,(H,29,30,31).
What are the key properties of 4-[(3-tert-butylphenyl)methyl]-5-chloro-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;N-(4-chloro-3-methoxyphenyl)-4-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-2-amine;3-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]methyl]-N-propan-2-ylbenzenesulfonamide;1-[4-[[5-fluoro-2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]pyrimidin-4-yl]methyl]phenyl]-2-phenylethanone?
4-[(3-tert-butylphenyl)methyl]-5-chloro-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;N-(4-chloro-3-methoxyphenyl)-4-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-2-amine;3-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]methyl]-N-propan-2-ylbenzenesulfonamide;1-[4-[[5-fluoro-2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]pyrimidin-4-yl]methyl]phenyl]-2-phenylethanone has a molecular weight of 1994.70 g/mol, XLogP of 19.35, 28 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-tert-butylphenyl)methyl]-5-chloro-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;N-(4-chloro-3-methoxyphenyl)-4-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-2-amine;3-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]methyl]-N-propan-2-ylbenzenesulfonamide;1-[4-[[5-fluoro-2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]pyrimidin-4-yl]methyl]phenyl]-2-phenylethanone is sourced from PubChem (CID 160953027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).