9-(6-amino-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methanol;3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-methylbenzamide;N-[(2,4-difluorophenyl)-methylidene-oxo-λ6-sulfanyl]-2-methoxy-5-(4-pyridazin-4-ylquinolin-6-yl)pyridin-3-amine

C100H95F5N20O10S — CID 163626080

IUPAC9-(6-amino-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methanol;3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-methylbenzamide;N-[(2,4-difluorophenyl)-methylidene-oxo-λ6-sulfanyl]-2-methoxy-5-(4-pyridazin-4-ylquinolin-6-yl)pyridin-3-amine
SMILESC=S(=O)(Nc1cc(-c2ccc3nccc(-c4ccnnc4)c3c2)cnc1OC)c1ccc(F)cc1F.CNC(=O)c1cccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)c1.COc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)cc1CO.Nc1ccc(-c2ccc3ncc4ccc(=O)n(-c5cccc(C(F)(F)F)c5)c4c3c2)cn1
InChIInChI=1S/C26H19F2N5O2S.C25H30N6O3.C25H31N5O4.C24H15F3N4O/c1-35-26-24(33-36(2,34)25-6-4-19(27)13-22(25)28)12-18(14-30-26)16-3-5-23-21(11-16)20(8-9-29-23)17-7-10-31-32-15-17;1-16-14-33-11-9-30(16)23-20-7-8-21(18-5-4-6-19(13-18)24(32)26-3)27-22(20)28-25(29-23)31-10-12-34-15-17(31)2;1-16-14-33-10-8-29(16)24-20-5-6-21(18-4-7-22(32-3)19(12-18)13-31)26-23(20)27-25(28-24)30-9-11-34-15-17(30)2;25-24(26,27)17-2-1-3-18(11-17)31-22(32)9-6-16-13-29-20-7-4-14(10-19(20)23(16)31)15-5-8-21(28)30-12-15/h3-15H,2H2,1H3,(H,33,34);4-8,13,16-17H,9-12,14-15H2,1-3H3,(H,26,32);4-7,12,16-17,31H,8-11,13-15H2,1-3H3;1-13H,(H2,28,30)/t;2*16-,17-;/m.00./s1
InChIKeyHSCSRKIXXXHACX-BPLPUEJPSA-N
MW1864.05 g/mol
LogP15.49
Rot. Bonds17

About 9-(6-amino-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methanol;3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-methylbenzamide;N-[(2,4-difluorophenyl)-methylidene-oxo-λ6-sulfanyl]-2-methoxy-5-(4-pyridazin-4-ylquinolin-6-yl)pyridin-3-amine

9-(6-amino-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methanol;3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-methylbenzamide;N-[(2,4-difluorophenyl)-methylidene-oxo-λ6-sulfanyl]-2-methoxy-5-(4-pyridazin-4-ylquinolin-6-yl)pyridin-3-amine (PubChem CID 163626080) has the molecular formula C100H95F5N20O10S and a molecular weight of 1864.05 g/mol. Its IUPAC name is 9-(6-amino-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methanol;3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-methylbenzamide;N-[(2,4-difluorophenyl)-methylidene-oxo-λ6-sulfanyl]-2-methoxy-5-(4-pyridazin-4-ylquinolin-6-yl)pyridin-3-amine.

Molecular Properties

Compound Name9-(6-amino-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methanol;3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-methylbenzamide;N-[(2,4-difluorophenyl)-methylidene-oxo-λ6-sulfanyl]-2-methoxy-5-(4-pyridazin-4-ylquinolin-6-yl)pyridin-3-amine
PubChem CID163626080
Molecular FormulaC100H95F5N20O10S
Molecular Weight1864.05 g/mol
Exact Mass1862.72
IUPAC Name9-(6-amino-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methanol;3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-methylbenzamide;N-[(2,4-difluorophenyl)-methylidene-oxo-λ6-sulfanyl]-2-methoxy-5-(4-pyridazin-4-ylquinolin-6-yl)pyridin-3-amine
SMILESC=S(=O)(Nc1cc(-c2ccc3nccc(-c4ccnnc4)c3c2)cnc1OC)c1ccc(F)cc1F.CNC(=O)c1cccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)c1.COc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)cc1CO.Nc1ccc(-c2ccc3ncc4ccc(=O)n(-c5cccc(C(F)(F)F)c5)c4c3c2)cn1
InChIInChI=1S/C26H19F2N5O2S.C25H30N6O3.C25H31N5O4.C24H15F3N4O/c1-35-26-24(33-36(2,34)25-6-4-19(27)13-22(25)28)12-18(14-30-26)16-3-5-23-21(11-16)20(8-9-29-23)17-7-10-31-32-15-17;1-16-14-33-11-9-30(16)23-20-7-8-21(18-5-4-6-19(13-18)24(32)26-3)27-22(20)28-25(29-23)31-10-12-34-15-17(31)2;1-16-14-33-10-8-29(16)24-20-5-6-21(18-4-7-22(32-3)19(12-18)13-31)26-23(20)27-25(28-24)30-9-11-34-15-17(30)2;25-24(26,27)17-2-1-3-18(11-17)31-22(32)9-6-16-13-29-20-7-4-14(10-19(20)23(16)31)15-5-8-21(28)30-12-15/h3-15H,2H2,1H3,(H,33,34);4-8,13,16-17H,9-12,14-15H2,1-3H3,(H,26,32);4-7,12,16-17,31H,8-11,13-15H2,1-3H3;1-13H,(H2,28,30)/t;2*16-,17-;/m.00./s1
InChIKeyHSCSRKIXXXHACX-BPLPUEJPSA-N
XLogP15.49
TPSA349.47 Ų
H-Bond Donors4
H-Bond Acceptors28
Rotatable Bonds17
Heavy Atoms136
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001864.05
LogP ≤ 515.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 9-(6-amino-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methanol;3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-methylbenzamide;N-[(2,4-difluorophenyl)-methylidene-oxo-λ6-sulfanyl]-2-methoxy-5-(4-pyridazin-4-ylquinolin-6-yl)pyridin-3-amine with MolForge

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Related Compounds

5-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine;[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methanol;2,4-difluoro-N-[2-methoxy-5-(4-pyridazin-4-ylquinolin-6-yl)-3-pyridinyl]benzenesulfonamide;1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one
CID 157832240
9-(6-amino-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methanol;3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-methylbenzamide;2,4-difluoro-N-[2-methoxy-5-(4-pyridazin-4-ylquinolin-6-yl)-3-pyridinyl]benzenesulfonamide
CID 158878522
9-(6-amino-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methanol;2,4-difluoro-N-[2-methoxy-5-(4-pyridazin-4-ylquinolin-6-yl)-3-pyridinyl]benzenesulfonamide;1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one
CID 159699162
2,4-difluoro-N-[2-methoxy-5-(4-pyridazin-4-ylquinolin-6-yl)-3-pyridinyl]benzenesulfonamide;[2-methoxy-5-[4-[(3S)-3-methylmorpholin-4-yl]-2-[(2S)-2-methylpiperidin-1-yl]pyrido[2,3-d]pyrimidin-7-yl]phenyl]methanol;3-(2-methyl-1,3-benzoxazol-5-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one
CID 160111360
2-amino-8-[4-(2-hydroxyethoxy)cyclohexyl]-6-(6-methoxy-3-pyridinyl)-4-methylpyrido[2,3-d]pyrimidin-7-one;2-amino-N-[7-methoxy-8-(3-morpholin-4-ylpropoxy)-2,3-dihydro-1H-imidazo[1,2-c]quinazolin-5-ylidene]pyrimidine-5-carboxamide;2,4-difluoro-N-[2-methoxy-5-(4-pyridazin-4-ylquinolin-6-yl)-3-pyridinyl]benzenesulfonamide
CID 165003105

Frequently Asked Questions

What is the IUPAC name of 9-(6-amino-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methanol;3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-methylbenzamide;N-[(2,4-difluorophenyl)-methylidene-oxo-λ6-sulfanyl]-2-methoxy-5-(4-pyridazin-4-ylquinolin-6-yl)pyridin-3-amine?
The IUPAC name of 9-(6-amino-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methanol;3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-methylbenzamide;N-[(2,4-difluorophenyl)-methylidene-oxo-λ6-sulfanyl]-2-methoxy-5-(4-pyridazin-4-ylquinolin-6-yl)pyridin-3-amine (CID 163626080) is 9-(6-amino-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methanol;3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-methylbenzamide;N-[(2,4-difluorophenyl)-methylidene-oxo-λ6-sulfanyl]-2-methoxy-5-(4-pyridazin-4-ylquinolin-6-yl)pyridin-3-amine.
What is the SMILES notation for 9-(6-amino-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methanol;3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-methylbenzamide;N-[(2,4-difluorophenyl)-methylidene-oxo-λ6-sulfanyl]-2-methoxy-5-(4-pyridazin-4-ylquinolin-6-yl)pyridin-3-amine?
The canonical SMILES for 9-(6-amino-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methanol;3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-methylbenzamide;N-[(2,4-difluorophenyl)-methylidene-oxo-λ6-sulfanyl]-2-methoxy-5-(4-pyridazin-4-ylquinolin-6-yl)pyridin-3-amine is C=S(=O)(Nc1cc(-c2ccc3nccc(-c4ccnnc4)c3c2)cnc1OC)c1ccc(F)cc1F.CNC(=O)c1cccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)c1.COc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)cc1CO.Nc1ccc(-c2ccc3ncc4ccc(=O)n(-c5cccc(C(F)(F)F)c5)c4c3c2)cn1.
What is the InChIKey of 9-(6-amino-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methanol;3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-methylbenzamide;N-[(2,4-difluorophenyl)-methylidene-oxo-λ6-sulfanyl]-2-methoxy-5-(4-pyridazin-4-ylquinolin-6-yl)pyridin-3-amine?
The InChIKey is HSCSRKIXXXHACX-BPLPUEJPSA-N. The full InChI is InChI=1S/C26H19F2N5O2S.C25H30N6O3.C25H31N5O4.C24H15F3N4O/c1-35-26-24(33-36(2,34)25-6-4-19(27)13-22(25)28)12-18(14-30-26)16-3-5-23-21(11-16)20(8-9-29-23)17-7-10-31-32-15-17;1-16-14-33-11-9-30(16)23-20-7-8-21(18-5-4-6-19(13-18)24(32)26-3)27-22(20)28-25(29-23)31-10-12-34-15-17(31)2;1-16-14-33-10-8-29(16)24-20-5-6-21(18-4-7-22(32-3)19(12-18)13-31)26-23(20)27-25(28-24)30-9-11-34-15-17(30)2;25-24(26,27)17-2-1-3-18(11-17)31-22(32)9-6-16-13-29-20-7-4-14(10-19(20)23(16)31)15-5-8-21(28)30-12-15/h3-15H,2H2,1H3,(H,33,34);4-8,13,16-17H,9-12,14-15H2,1-3H3,(H,26,32);4-7,12,16-17,31H,8-11,13-15H2,1-3H3;1-13H,(H2,28,30)/t;2*16-,17-;/m.00./s1.
What are the key properties of 9-(6-amino-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methanol;3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-methylbenzamide;N-[(2,4-difluorophenyl)-methylidene-oxo-λ6-sulfanyl]-2-methoxy-5-(4-pyridazin-4-ylquinolin-6-yl)pyridin-3-amine?
9-(6-amino-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methanol;3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-methylbenzamide;N-[(2,4-difluorophenyl)-methylidene-oxo-λ6-sulfanyl]-2-methoxy-5-(4-pyridazin-4-ylquinolin-6-yl)pyridin-3-amine has a molecular weight of 1864.05 g/mol, XLogP of 15.49, 17 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(6-amino-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methanol;3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-methylbenzamide;N-[(2,4-difluorophenyl)-methylidene-oxo-λ6-sulfanyl]-2-methoxy-5-(4-pyridazin-4-ylquinolin-6-yl)pyridin-3-amine is sourced from PubChem (CID 163626080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).