4-[(3-aminophenyl)-difluoromethyl]-5-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;2-chloro-4-[difluoro-(3-nitrophenyl)methyl]-5-fluoropyrimidine;(2-chloro-5-fluoropyrimidin-4-yl)-(3-nitrophenyl)methanone;2,4-dichloro-5-fluoropyrimidine;4-[difluoro-(3-nitrophenyl)methyl]-5-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;3-nitrobenzaldehyde;prop-2-enoyl chloride

C80H63Cl5F11N21O11 — CID 158699984

IUPAC4-[(3-aminophenyl)-difluoromethyl]-5-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;2-chloro-4-[difluoro-(3-nitrophenyl)methyl]-5-fluoropyrimidine;(2-chloro-5-fluoropyrimidin-4-yl)-(3-nitrophenyl)methanone;2,4-dichloro-5-fluoropyrimidine;4-[difluoro-(3-nitrophenyl)methyl]-5-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;3-nitrobenzaldehyde;prop-2-enoyl chloride
SMILESC=CC(=O)Cl.CN1CCN(c2ccc(Nc3ncc(F)c(C(F)(F)c4cccc(N)c4)n3)cc2)CC1.CN1CCN(c2ccc(Nc3ncc(F)c(C(F)(F)c4cccc([N+](=O)[O-])c4)n3)cc2)CC1.Fc1cnc(Cl)nc1Cl.O=C(c1cccc([N+](=O)[O-])c1)c1nc(Cl)ncc1F.O=Cc1cccc([N+](=O)[O-])c1.O=[N+]([O-])c1cccc(C(F)(F)c2nc(Cl)ncc2F)c1
InChIInChI=1S/C22H21F3N6O2.C22H23F3N6.C11H5ClF3N3O2.C11H5ClFN3O3.C7H5NO3.C4HCl2FN2.C3H3ClO/c1-29-9-11-30(12-10-29)17-7-5-16(6-8-17)27-21-26-14-19(23)20(28-21)22(24,25)15-3-2-4-18(13-15)31(32)33;1-30-9-11-31(12-10-30)18-7-5-17(6-8-18)28-21-27-14-19(23)20(29-21)22(24,25)15-3-2-4-16(26)13-15;12-10-16-5-8(13)9(17-10)11(14,15)6-2-1-3-7(4-6)18(19)20;12-11-14-5-8(13)9(15-11)10(17)6-2-1-3-7(4-6)16(18)19;9-5-6-2-1-3-7(4-6)8(10)11;5-3-2(7)1-8-4(6)9-3;1-2-3(4)5/h2-8,13-14H,9-12H2,1H3,(H,26,27,28);2-8,13-14H,9-12,26H2,1H3,(H,27,28,29);1-5H;1-5H;1-5H;1H;2H,1H2
InChIKeyIHKNZFVYOMHGMD-UHFFFAOYSA-N
MW1880.76 g/mol
LogP17.99
Rot. Bonds20

About 4-[(3-aminophenyl)-difluoromethyl]-5-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;2-chloro-4-[difluoro-(3-nitrophenyl)methyl]-5-fluoropyrimidine;(2-chloro-5-fluoropyrimidin-4-yl)-(3-nitrophenyl)methanone;2,4-dichloro-5-fluoropyrimidine;4-[difluoro-(3-nitrophenyl)methyl]-5-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;3-nitrobenzaldehyde;prop-2-enoyl chloride

4-[(3-aminophenyl)-difluoromethyl]-5-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;2-chloro-4-[difluoro-(3-nitrophenyl)methyl]-5-fluoropyrimidine;(2-chloro-5-fluoropyrimidin-4-yl)-(3-nitrophenyl)methanone;2,4-dichloro-5-fluoropyrimidine;4-[difluoro-(3-nitrophenyl)methyl]-5-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;3-nitrobenzaldehyde;prop-2-enoyl chloride (PubChem CID 158699984) has the molecular formula C80H63Cl5F11N21O11 and a molecular weight of 1880.76 g/mol. Its IUPAC name is 4-[(3-aminophenyl)-difluoromethyl]-5-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;2-chloro-4-[difluoro-(3-nitrophenyl)methyl]-5-fluoropyrimidine;(2-chloro-5-fluoropyrimidin-4-yl)-(3-nitrophenyl)methanone;2,4-dichloro-5-fluoropyrimidine;4-[difluoro-(3-nitrophenyl)methyl]-5-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;3-nitrobenzaldehyde;prop-2-enoyl chloride.

Molecular Properties

Compound Name4-[(3-aminophenyl)-difluoromethyl]-5-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;2-chloro-4-[difluoro-(3-nitrophenyl)methyl]-5-fluoropyrimidine;(2-chloro-5-fluoropyrimidin-4-yl)-(3-nitrophenyl)methanone;2,4-dichloro-5-fluoropyrimidine;4-[difluoro-(3-nitrophenyl)methyl]-5-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;3-nitrobenzaldehyde;prop-2-enoyl chloride
PubChem CID158699984
Molecular FormulaC80H63Cl5F11N21O11
Molecular Weight1880.76 g/mol
Exact Mass1877.33
IUPAC Name4-[(3-aminophenyl)-difluoromethyl]-5-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;2-chloro-4-[difluoro-(3-nitrophenyl)methyl]-5-fluoropyrimidine;(2-chloro-5-fluoropyrimidin-4-yl)-(3-nitrophenyl)methanone;2,4-dichloro-5-fluoropyrimidine;4-[difluoro-(3-nitrophenyl)methyl]-5-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;3-nitrobenzaldehyde;prop-2-enoyl chloride
SMILESC=CC(=O)Cl.CN1CCN(c2ccc(Nc3ncc(F)c(C(F)(F)c4cccc(N)c4)n3)cc2)CC1.CN1CCN(c2ccc(Nc3ncc(F)c(C(F)(F)c4cccc([N+](=O)[O-])c4)n3)cc2)CC1.Fc1cnc(Cl)nc1Cl.O=C(c1cccc([N+](=O)[O-])c1)c1nc(Cl)ncc1F.O=Cc1cccc([N+](=O)[O-])c1.O=[N+]([O-])c1cccc(C(F)(F)c2nc(Cl)ncc2F)c1
InChIInChI=1S/C22H21F3N6O2.C22H23F3N6.C11H5ClF3N3O2.C11H5ClFN3O3.C7H5NO3.C4HCl2FN2.C3H3ClO/c1-29-9-11-30(12-10-29)17-7-5-16(6-8-17)27-21-26-14-19(23)20(28-21)22(24,25)15-3-2-4-18(13-15)31(32)33;1-30-9-11-31(12-10-30)18-7-5-17(6-8-18)28-21-27-14-19(23)20(29-21)22(24,25)15-3-2-4-16(26)13-15;12-10-16-5-8(13)9(17-10)11(14,15)6-2-1-3-7(4-6)18(19)20;12-11-14-5-8(13)9(15-11)10(17)6-2-1-3-7(4-6)16(18)19;9-5-6-2-1-3-7(4-6)8(10)11;5-3-2(7)1-8-4(6)9-3;1-2-3(4)5/h2-8,13-14H,9-12H2,1H3,(H,26,27,28);2-8,13-14H,9-12,26H2,1H3,(H,27,28,29);1-5H;1-5H;1-5H;1H;2H,1H2
InChIKeyIHKNZFVYOMHGMD-UHFFFAOYSA-N
XLogP17.99
TPSA415.71 Ų
H-Bond Donors3
H-Bond Acceptors28
Rotatable Bonds20
Heavy Atoms128
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001880.76
LogP ≤ 517.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

6-(2-amino-5-piperidin-1-ylphenyl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]pyrimidin-4-amine;4-chloro-6-(2-nitro-5-piperidin-1-ylphenyl)pyrimidine;6-(2-nitro-5-piperidin-1-ylphenyl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]pyrimidin-4-amine;1-[3-(trifluoromethyl)phenyl]ethanamine;1-[3-(trifluoromethyl)phenyl]ethanone
CID 158093629
2-chloro-4-[difluoro-(3-nitrophenyl)methyl]-5-fluoropyrimidine;(2-chloro-5-fluoropyrimidin-4-yl)-(3-nitrophenyl)methanone;2,4-dichloro-5-fluoropyrimidine;4-[difluoro-(3-nitrophenyl)methyl]-5-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;3-nitrobenzaldehyde
CID 159594599
6-(2-amino-5-piperidin-1-ylphenyl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]pyrimidin-4-amine;4-chloro-6-(2-nitro-5-piperidin-1-ylphenyl)pyrimidine;6-(2-nitro-5-piperidin-1-ylphenyl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]pyrimidin-4-amine;3-(trifluoromethyl)benzamide;1-[3-(trifluoromethyl)phenyl]ethanone
CID 161792599
2-chloro-5-fluoropyrimidine;1-chloro-4-nitrobenzene;2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-N-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]phenyl]-2-oxoacetamide;2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-2-oxoacetyl chloride;5-fluoro-2-[4-(4-nitrophenyl)piperazin-1-yl]pyrimidine;4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]aniline;methane;methanol;1-(4-nitrophenyl)piperazine;piperazine
CID 160354334
2-chloro-5-fluoropyrimidine;2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-N-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]phenyl]-2-oxoacetamide;2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-2-oxoacetyl chloride;5-fluoro-2-[4-(4-nitrophenyl)piperazin-1-yl]pyrimidine;4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]aniline;methanol;1-(4-nitrophenyl)piperazine
CID 160982414
2-chloro-5-fluoropyrimidine;1-chloro-4-nitrobenzene;2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-N-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]phenyl]-2-oxoacetamide;2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-2-oxoacetyl chloride;5-fluoro-2-[4-(4-nitrophenyl)piperazin-1-yl]pyrimidine;4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]aniline;methanol;1-(4-nitrophenyl)piperazine;piperazine
CID 161443027

Frequently Asked Questions

What is the IUPAC name of 4-[(3-aminophenyl)-difluoromethyl]-5-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;2-chloro-4-[difluoro-(3-nitrophenyl)methyl]-5-fluoropyrimidine;(2-chloro-5-fluoropyrimidin-4-yl)-(3-nitrophenyl)methanone;2,4-dichloro-5-fluoropyrimidine;4-[difluoro-(3-nitrophenyl)methyl]-5-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;3-nitrobenzaldehyde;prop-2-enoyl chloride?
The IUPAC name of 4-[(3-aminophenyl)-difluoromethyl]-5-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;2-chloro-4-[difluoro-(3-nitrophenyl)methyl]-5-fluoropyrimidine;(2-chloro-5-fluoropyrimidin-4-yl)-(3-nitrophenyl)methanone;2,4-dichloro-5-fluoropyrimidine;4-[difluoro-(3-nitrophenyl)methyl]-5-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;3-nitrobenzaldehyde;prop-2-enoyl chloride (CID 158699984) is 4-[(3-aminophenyl)-difluoromethyl]-5-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;2-chloro-4-[difluoro-(3-nitrophenyl)methyl]-5-fluoropyrimidine;(2-chloro-5-fluoropyrimidin-4-yl)-(3-nitrophenyl)methanone;2,4-dichloro-5-fluoropyrimidine;4-[difluoro-(3-nitrophenyl)methyl]-5-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;3-nitrobenzaldehyde;prop-2-enoyl chloride.
What is the SMILES notation for 4-[(3-aminophenyl)-difluoromethyl]-5-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;2-chloro-4-[difluoro-(3-nitrophenyl)methyl]-5-fluoropyrimidine;(2-chloro-5-fluoropyrimidin-4-yl)-(3-nitrophenyl)methanone;2,4-dichloro-5-fluoropyrimidine;4-[difluoro-(3-nitrophenyl)methyl]-5-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;3-nitrobenzaldehyde;prop-2-enoyl chloride?
The canonical SMILES for 4-[(3-aminophenyl)-difluoromethyl]-5-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;2-chloro-4-[difluoro-(3-nitrophenyl)methyl]-5-fluoropyrimidine;(2-chloro-5-fluoropyrimidin-4-yl)-(3-nitrophenyl)methanone;2,4-dichloro-5-fluoropyrimidine;4-[difluoro-(3-nitrophenyl)methyl]-5-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;3-nitrobenzaldehyde;prop-2-enoyl chloride is C=CC(=O)Cl.CN1CCN(c2ccc(Nc3ncc(F)c(C(F)(F)c4cccc(N)c4)n3)cc2)CC1.CN1CCN(c2ccc(Nc3ncc(F)c(C(F)(F)c4cccc([N+](=O)[O-])c4)n3)cc2)CC1.Fc1cnc(Cl)nc1Cl.O=C(c1cccc([N+](=O)[O-])c1)c1nc(Cl)ncc1F.O=Cc1cccc([N+](=O)[O-])c1.O=[N+]([O-])c1cccc(C(F)(F)c2nc(Cl)ncc2F)c1.
What is the InChIKey of 4-[(3-aminophenyl)-difluoromethyl]-5-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;2-chloro-4-[difluoro-(3-nitrophenyl)methyl]-5-fluoropyrimidine;(2-chloro-5-fluoropyrimidin-4-yl)-(3-nitrophenyl)methanone;2,4-dichloro-5-fluoropyrimidine;4-[difluoro-(3-nitrophenyl)methyl]-5-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;3-nitrobenzaldehyde;prop-2-enoyl chloride?
The InChIKey is IHKNZFVYOMHGMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N6O2.C22H23F3N6.C11H5ClF3N3O2.C11H5ClFN3O3.C7H5NO3.C4HCl2FN2.C3H3ClO/c1-29-9-11-30(12-10-29)17-7-5-16(6-8-17)27-21-26-14-19(23)20(28-21)22(24,25)15-3-2-4-18(13-15)31(32)33;1-30-9-11-31(12-10-30)18-7-5-17(6-8-18)28-21-27-14-19(23)20(29-21)22(24,25)15-3-2-4-16(26)13-15;12-10-16-5-8(13)9(17-10)11(14,15)6-2-1-3-7(4-6)18(19)20;12-11-14-5-8(13)9(15-11)10(17)6-2-1-3-7(4-6)16(18)19;9-5-6-2-1-3-7(4-6)8(10)11;5-3-2(7)1-8-4(6)9-3;1-2-3(4)5/h2-8,13-14H,9-12H2,1H3,(H,26,27,28);2-8,13-14H,9-12,26H2,1H3,(H,27,28,29);1-5H;1-5H;1-5H;1H;2H,1H2.
What are the key properties of 4-[(3-aminophenyl)-difluoromethyl]-5-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;2-chloro-4-[difluoro-(3-nitrophenyl)methyl]-5-fluoropyrimidine;(2-chloro-5-fluoropyrimidin-4-yl)-(3-nitrophenyl)methanone;2,4-dichloro-5-fluoropyrimidine;4-[difluoro-(3-nitrophenyl)methyl]-5-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;3-nitrobenzaldehyde;prop-2-enoyl chloride?
4-[(3-aminophenyl)-difluoromethyl]-5-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;2-chloro-4-[difluoro-(3-nitrophenyl)methyl]-5-fluoropyrimidine;(2-chloro-5-fluoropyrimidin-4-yl)-(3-nitrophenyl)methanone;2,4-dichloro-5-fluoropyrimidine;4-[difluoro-(3-nitrophenyl)methyl]-5-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;3-nitrobenzaldehyde;prop-2-enoyl chloride has a molecular weight of 1880.76 g/mol, XLogP of 17.99, 20 rotatable bonds, 3 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-aminophenyl)-difluoromethyl]-5-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;2-chloro-4-[difluoro-(3-nitrophenyl)methyl]-5-fluoropyrimidine;(2-chloro-5-fluoropyrimidin-4-yl)-(3-nitrophenyl)methanone;2,4-dichloro-5-fluoropyrimidine;4-[difluoro-(3-nitrophenyl)methyl]-5-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;3-nitrobenzaldehyde;prop-2-enoyl chloride is sourced from PubChem (CID 158699984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).