2-[4-[(5-chloro-2-fluorophenyl)sulfanylamino]phenyl]-5-ethanimidoyl-6-(1-propan-2-ylazepan-4-yl)oxypyrimidin-4-amine;2-[4-[(2,5-difluorophenyl)sulfanylamino]-3-methoxyphenyl]-4-N-[2-(dimethylamino)ethyl]-5-ethanimidoylpyrimidine-4,6-diamine;ethane

C52H65ClF3N13O2S2 — CID 170724890

IUPAC2-[4-[(5-chloro-2-fluorophenyl)sulfanylamino]phenyl]-5-ethanimidoyl-6-(1-propan-2-ylazepan-4-yl)oxypyrimidin-4-amine;2-[4-[(2,5-difluorophenyl)sulfanylamino]-3-methoxyphenyl]-4-N-[2-(dimethylamino)ethyl]-5-ethanimidoylpyrimidine-4,6-diamine;ethane
SMILESCC.[H]/N=C(\C)c1c(N)nc(-c2ccc(NSc3cc(Cl)ccc3F)cc2)nc1OC1CCCN(C(C)C)CC1.[H]/N=C(\C)c1c(N)nc(-c2ccc(NSc3cc(F)ccc3F)c(OC)c2)nc1NCCN(C)C
InChIInChI=1S/C27H32ClFN6OS.C23H27F2N7OS.C2H6/c1-16(2)35-13-4-5-21(12-14-35)36-27-24(17(3)30)25(31)32-26(33-27)18-6-9-20(10-7-18)34-37-23-15-19(28)8-11-22(23)29;1-13(26)20-21(27)29-22(30-23(20)28-9-10-32(2)3)14-5-8-17(18(11-14)33-4)31-34-19-12-15(24)6-7-16(19)25;1-2/h6-11,15-16,21,30,34H,4-5,12-14H2,1-3H3,(H2,31,32,33);5-8,11-12,26,31H,9-10H2,1-4H3,(H3,27,28,29,30);1-2H3/b30-17+;26-13+;
InChIKeyZJDNPHRDVSTGKE-OARHHXIOSA-N
MW1060.76 g/mol
LogP12.19
Rot. Bonds18

About 2-[4-[(5-chloro-2-fluorophenyl)sulfanylamino]phenyl]-5-ethanimidoyl-6-(1-propan-2-ylazepan-4-yl)oxypyrimidin-4-amine;2-[4-[(2,5-difluorophenyl)sulfanylamino]-3-methoxyphenyl]-4-N-[2-(dimethylamino)ethyl]-5-ethanimidoylpyrimidine-4,6-diamine;ethane

2-[4-[(5-chloro-2-fluorophenyl)sulfanylamino]phenyl]-5-ethanimidoyl-6-(1-propan-2-ylazepan-4-yl)oxypyrimidin-4-amine;2-[4-[(2,5-difluorophenyl)sulfanylamino]-3-methoxyphenyl]-4-N-[2-(dimethylamino)ethyl]-5-ethanimidoylpyrimidine-4,6-diamine;ethane (PubChem CID 170724890) has the molecular formula C52H65ClF3N13O2S2 and a molecular weight of 1060.76 g/mol. Its IUPAC name is 2-[4-[(5-chloro-2-fluorophenyl)sulfanylamino]phenyl]-5-ethanimidoyl-6-(1-propan-2-ylazepan-4-yl)oxypyrimidin-4-amine;2-[4-[(2,5-difluorophenyl)sulfanylamino]-3-methoxyphenyl]-4-N-[2-(dimethylamino)ethyl]-5-ethanimidoylpyrimidine-4,6-diamine;ethane.

Molecular Properties

Compound Name2-[4-[(5-chloro-2-fluorophenyl)sulfanylamino]phenyl]-5-ethanimidoyl-6-(1-propan-2-ylazepan-4-yl)oxypyrimidin-4-amine;2-[4-[(2,5-difluorophenyl)sulfanylamino]-3-methoxyphenyl]-4-N-[2-(dimethylamino)ethyl]-5-ethanimidoylpyrimidine-4,6-diamine;ethane
PubChem CID170724890
Molecular FormulaC52H65ClF3N13O2S2
Molecular Weight1060.76 g/mol
Exact Mass1059.45
IUPAC Name2-[4-[(5-chloro-2-fluorophenyl)sulfanylamino]phenyl]-5-ethanimidoyl-6-(1-propan-2-ylazepan-4-yl)oxypyrimidin-4-amine;2-[4-[(2,5-difluorophenyl)sulfanylamino]-3-methoxyphenyl]-4-N-[2-(dimethylamino)ethyl]-5-ethanimidoylpyrimidine-4,6-diamine;ethane
SMILESCC.[H]/N=C(\C)c1c(N)nc(-c2ccc(NSc3cc(Cl)ccc3F)cc2)nc1OC1CCCN(C(C)C)CC1.[H]/N=C(\C)c1c(N)nc(-c2ccc(NSc3cc(F)ccc3F)c(OC)c2)nc1NCCN(C)C
InChIInChI=1S/C27H32ClFN6OS.C23H27F2N7OS.C2H6/c1-16(2)35-13-4-5-21(12-14-35)36-27-24(17(3)30)25(31)32-26(33-27)18-6-9-20(10-7-18)34-37-23-15-19(28)8-11-22(23)29;1-13(26)20-21(27)29-22(30-23(20)28-9-10-32(2)3)14-5-8-17(18(11-14)33-4)31-34-19-12-15(24)6-7-16(19)25;1-2/h6-11,15-16,21,30,34H,4-5,12-14H2,1-3H3,(H2,31,32,33);5-8,11-12,26,31H,9-10H2,1-4H3,(H3,27,28,29,30);1-2H3/b30-17+;26-13+;
InChIKeyZJDNPHRDVSTGKE-OARHHXIOSA-N
XLogP12.19
TPSA212.33 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds18
Heavy Atoms73
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001060.76
LogP ≤ 512.19
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[4-[(5-chloro-2-fluorophenyl)sulfanylamino]phenyl]-5-ethanimidoyl-6-(1-propan-2-ylazepan-4-yl)oxypyrimidin-4-amine;2-[4-[(2,5-difluorophenyl)sulfanylamino]-3-methoxyphenyl]-4-N-[2-(dimethylamino)ethyl]-5-ethanimidoylpyrimidine-4,6-diamine;ethane with MolForge

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Related Compounds

2-[4-[(5-chloro-2-fluorophenyl)sulfanylamino]phenyl]-5-ethanimidoyl-6-(1-propan-2-ylpiperidin-4-yl)oxypyrimidin-4-amine
CID 164580778
2-[4-[(2,5-difluorophenyl)sulfanylamino]phenyl]-4-N-[2-(dimethylamino)ethyl]-5-ethanimidoylpyrimidine-4,6-diamine
CID 164580794
2-[3-chloro-4-[(2,5-difluorophenyl)sulfanylamino]phenyl]-5-ethanimidoyl-6-(1-methylpiperidin-4-yl)oxypyrimidin-4-amine
CID 170725047
N-[2-[[6-amino-2-[4-[(5-chloro-2-fluorophenyl)sulfanylamino]phenyl]-5-ethanimidoylpyrimidin-4-yl]amino]ethyl]-N-methylformamide
CID 170725009
N-[4-[4-amino-5-ethanimidoyl-6-(1-propan-2-ylpiperidin-4-yl)oxypyrimidin-2-yl]-2-fluorophenyl]-2,5-difluorobenzenesulfonamide
CID 164580940
5-ethanimidoyl-6-(1-propan-2-ylpiperidin-4-yl)oxy-2-[4-(pyrimidin-2-ylsulfanylamino)phenyl]pyrimidin-4-amine
CID 170724991
N-[4-[4-amino-5-ethanimidoyl-6-(1-propan-2-ylpiperidin-4-yl)oxypyrimidin-2-yl]phenyl]-4-methoxypyridine-2-sulfonamide
CID 170724893
4-N-[2-(dimethylamino)ethyl]-5-ethanimidoyl-2-[3-ethyl-4-[[4-(trifluoromethyl)-2-pyridinyl]sulfanylamino]phenyl]pyrimidine-4,6-diamine
CID 170724973
N-(5-aminopentyl)-N-[4-[4-amino-6-(1-propan-2-ylpiperidin-4-yl)oxy-5-prop-1-en-2-ylpyrimidin-2-yl]phenyl]hydroxylamine
CID 164581088
N-(5-chloro-2-fluorophenyl)sulfanyl-2-fluoro-4-[3-methyl-4-(1-methylpiperidin-4-yl)oxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl]aniline
CID 170724914
2-(4-aminophenyl)-5-ethanimidoyl-6-(1-methylazetidin-3-yl)oxypyrimidin-4-amine
CID 164580754
2,5-difluoro-N-[4-[3-methyl-4-(1-propan-2-ylpiperidin-4-yl)oxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]benzenesulfonamide
CID 86268989

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-chloro-2-fluorophenyl)sulfanylamino]phenyl]-5-ethanimidoyl-6-(1-propan-2-ylazepan-4-yl)oxypyrimidin-4-amine;2-[4-[(2,5-difluorophenyl)sulfanylamino]-3-methoxyphenyl]-4-N-[2-(dimethylamino)ethyl]-5-ethanimidoylpyrimidine-4,6-diamine;ethane?
The IUPAC name of 2-[4-[(5-chloro-2-fluorophenyl)sulfanylamino]phenyl]-5-ethanimidoyl-6-(1-propan-2-ylazepan-4-yl)oxypyrimidin-4-amine;2-[4-[(2,5-difluorophenyl)sulfanylamino]-3-methoxyphenyl]-4-N-[2-(dimethylamino)ethyl]-5-ethanimidoylpyrimidine-4,6-diamine;ethane (CID 170724890) is 2-[4-[(5-chloro-2-fluorophenyl)sulfanylamino]phenyl]-5-ethanimidoyl-6-(1-propan-2-ylazepan-4-yl)oxypyrimidin-4-amine;2-[4-[(2,5-difluorophenyl)sulfanylamino]-3-methoxyphenyl]-4-N-[2-(dimethylamino)ethyl]-5-ethanimidoylpyrimidine-4,6-diamine;ethane.
What is the SMILES notation for 2-[4-[(5-chloro-2-fluorophenyl)sulfanylamino]phenyl]-5-ethanimidoyl-6-(1-propan-2-ylazepan-4-yl)oxypyrimidin-4-amine;2-[4-[(2,5-difluorophenyl)sulfanylamino]-3-methoxyphenyl]-4-N-[2-(dimethylamino)ethyl]-5-ethanimidoylpyrimidine-4,6-diamine;ethane?
The canonical SMILES for 2-[4-[(5-chloro-2-fluorophenyl)sulfanylamino]phenyl]-5-ethanimidoyl-6-(1-propan-2-ylazepan-4-yl)oxypyrimidin-4-amine;2-[4-[(2,5-difluorophenyl)sulfanylamino]-3-methoxyphenyl]-4-N-[2-(dimethylamino)ethyl]-5-ethanimidoylpyrimidine-4,6-diamine;ethane is CC.[H]/N=C(\C)c1c(N)nc(-c2ccc(NSc3cc(Cl)ccc3F)cc2)nc1OC1CCCN(C(C)C)CC1.[H]/N=C(\C)c1c(N)nc(-c2ccc(NSc3cc(F)ccc3F)c(OC)c2)nc1NCCN(C)C.
What is the InChIKey of 2-[4-[(5-chloro-2-fluorophenyl)sulfanylamino]phenyl]-5-ethanimidoyl-6-(1-propan-2-ylazepan-4-yl)oxypyrimidin-4-amine;2-[4-[(2,5-difluorophenyl)sulfanylamino]-3-methoxyphenyl]-4-N-[2-(dimethylamino)ethyl]-5-ethanimidoylpyrimidine-4,6-diamine;ethane?
The InChIKey is ZJDNPHRDVSTGKE-OARHHXIOSA-N. The full InChI is InChI=1S/C27H32ClFN6OS.C23H27F2N7OS.C2H6/c1-16(2)35-13-4-5-21(12-14-35)36-27-24(17(3)30)25(31)32-26(33-27)18-6-9-20(10-7-18)34-37-23-15-19(28)8-11-22(23)29;1-13(26)20-21(27)29-22(30-23(20)28-9-10-32(2)3)14-5-8-17(18(11-14)33-4)31-34-19-12-15(24)6-7-16(19)25;1-2/h6-11,15-16,21,30,34H,4-5,12-14H2,1-3H3,(H2,31,32,33);5-8,11-12,26,31H,9-10H2,1-4H3,(H3,27,28,29,30);1-2H3/b30-17+;26-13+;.
What are the key properties of 2-[4-[(5-chloro-2-fluorophenyl)sulfanylamino]phenyl]-5-ethanimidoyl-6-(1-propan-2-ylazepan-4-yl)oxypyrimidin-4-amine;2-[4-[(2,5-difluorophenyl)sulfanylamino]-3-methoxyphenyl]-4-N-[2-(dimethylamino)ethyl]-5-ethanimidoylpyrimidine-4,6-diamine;ethane?
2-[4-[(5-chloro-2-fluorophenyl)sulfanylamino]phenyl]-5-ethanimidoyl-6-(1-propan-2-ylazepan-4-yl)oxypyrimidin-4-amine;2-[4-[(2,5-difluorophenyl)sulfanylamino]-3-methoxyphenyl]-4-N-[2-(dimethylamino)ethyl]-5-ethanimidoylpyrimidine-4,6-diamine;ethane has a molecular weight of 1060.76 g/mol, XLogP of 12.19, 18 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-chloro-2-fluorophenyl)sulfanylamino]phenyl]-5-ethanimidoyl-6-(1-propan-2-ylazepan-4-yl)oxypyrimidin-4-amine;2-[4-[(2,5-difluorophenyl)sulfanylamino]-3-methoxyphenyl]-4-N-[2-(dimethylamino)ethyl]-5-ethanimidoylpyrimidine-4,6-diamine;ethane is sourced from PubChem (CID 170724890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).