2-[3-chloro-4-[(2,5-difluorophenyl)sulfanylamino]phenyl]-5-ethanimidoyl-6-(1-methylpiperidin-4-yl)oxypyrimidin-4-amine

C24H25ClF2N6OS — CID 170725047

IUPAC2-[3-chloro-4-[(2,5-difluorophenyl)sulfanylamino]phenyl]-5-ethanimidoyl-6-(1-methylpiperidin-4-yl)oxypyrimidin-4-amine
SMILES[H]/N=C(\C)c1c(N)nc(-c2ccc(NSc3cc(F)ccc3F)c(Cl)c2)nc1OC1CCN(C)CC1
InChIInChI=1S/C24H25ClF2N6OS/c1-13(28)21-22(29)30-23(31-24(21)34-16-7-9-33(2)10-8-16)14-3-6-19(17(25)11-14)32-35-20-12-15(26)4-5-18(20)27/h3-6,11-12,16,28,32H,7-10H2,1-2H3,(H2,29,30,31)/b28-13+
InChIKeyIIWHRCFXOAEGPS-XODNFHPESA-N
MW519.02 g/mol
LogP5.64
Rot. Bonds7

About 2-[3-chloro-4-[(2,5-difluorophenyl)sulfanylamino]phenyl]-5-ethanimidoyl-6-(1-methylpiperidin-4-yl)oxypyrimidin-4-amine

2-[3-chloro-4-[(2,5-difluorophenyl)sulfanylamino]phenyl]-5-ethanimidoyl-6-(1-methylpiperidin-4-yl)oxypyrimidin-4-amine (PubChem CID 170725047) has the molecular formula C24H25ClF2N6OS and a molecular weight of 519.02 g/mol. Its IUPAC name is 2-[3-chloro-4-[(2,5-difluorophenyl)sulfanylamino]phenyl]-5-ethanimidoyl-6-(1-methylpiperidin-4-yl)oxypyrimidin-4-amine.

Molecular Properties

Compound Name2-[3-chloro-4-[(2,5-difluorophenyl)sulfanylamino]phenyl]-5-ethanimidoyl-6-(1-methylpiperidin-4-yl)oxypyrimidin-4-amine
PubChem CID170725047
Molecular FormulaC24H25ClF2N6OS
Molecular Weight519.02 g/mol
Exact Mass518.15
IUPAC Name2-[3-chloro-4-[(2,5-difluorophenyl)sulfanylamino]phenyl]-5-ethanimidoyl-6-(1-methylpiperidin-4-yl)oxypyrimidin-4-amine
SMILES[H]/N=C(\C)c1c(N)nc(-c2ccc(NSc3cc(F)ccc3F)c(Cl)c2)nc1OC1CCN(C)CC1
InChIInChI=1S/C24H25ClF2N6OS/c1-13(28)21-22(29)30-23(31-24(21)34-16-7-9-33(2)10-8-16)14-3-6-19(17(25)11-14)32-35-20-12-15(26)4-5-18(20)27/h3-6,11-12,16,28,32H,7-10H2,1-2H3,(H2,29,30,31)/b28-13+
InChIKeyIIWHRCFXOAEGPS-XODNFHPESA-N
XLogP5.64
TPSA100.15 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.02
LogP ≤ 55.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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
N-[4-[4-amino-5-ethanimidoyl-6-(1-propan-2-ylpiperidin-4-yl)oxypyrimidin-2-yl]-2-fluorophenyl]-2,5-difluorobenzenesulfonamide
CID 164580940
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
2-(4-aminophenyl)-5-ethanimidoyl-6-(1-methylazetidin-3-yl)oxypyrimidin-4-amine
CID 164580754
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
5-ethanimidoyl-6-(1-propan-2-ylpiperidin-4-yl)oxy-2-[4-(pyrimidin-2-ylsulfanylamino)phenyl]pyrimidin-4-amine
CID 170724991
2-[4-[(2,5-difluorophenyl)sulfanylamino]phenyl]-4-N-[2-(dimethylamino)ethyl]-5-ethanimidoylpyrimidine-4,6-diamine
CID 164580794
N-[4-[4-amino-5-ethanimidoyl-6-(1-propan-2-ylpiperidin-4-yl)oxypyrimidin-2-yl]phenyl]-4-methoxypyridine-2-sulfonamide
CID 170724893
N-[2-[[6-amino-2-[4-[(5-chloro-2-fluorophenyl)sulfanylamino]phenyl]-5-ethanimidoylpyrimidin-4-yl]amino]ethyl]-N-methylformamide
CID 170725009
3,5-difluoro-6-(1-methylpiperidin-4-yl)oxypyridin-2-amine
CID 114073369
5-(3-chloro-4-fluorophenyl)-2-N-(1-methylpiperidin-4-yl)-[1,3]thiazolo[4,5-d]pyrimidine-2,7-diamine
CID 87838792
2-fluoro-4-[3-methyl-4-(1-methylpiperidin-4-yl)oxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-N-[(4-methyl-2-pyridinyl)sulfanyl]aniline
CID 170725052

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-[(2,5-difluorophenyl)sulfanylamino]phenyl]-5-ethanimidoyl-6-(1-methylpiperidin-4-yl)oxypyrimidin-4-amine?
The IUPAC name of 2-[3-chloro-4-[(2,5-difluorophenyl)sulfanylamino]phenyl]-5-ethanimidoyl-6-(1-methylpiperidin-4-yl)oxypyrimidin-4-amine (CID 170725047) is 2-[3-chloro-4-[(2,5-difluorophenyl)sulfanylamino]phenyl]-5-ethanimidoyl-6-(1-methylpiperidin-4-yl)oxypyrimidin-4-amine.
What is the SMILES notation for 2-[3-chloro-4-[(2,5-difluorophenyl)sulfanylamino]phenyl]-5-ethanimidoyl-6-(1-methylpiperidin-4-yl)oxypyrimidin-4-amine?
The canonical SMILES for 2-[3-chloro-4-[(2,5-difluorophenyl)sulfanylamino]phenyl]-5-ethanimidoyl-6-(1-methylpiperidin-4-yl)oxypyrimidin-4-amine is [H]/N=C(\C)c1c(N)nc(-c2ccc(NSc3cc(F)ccc3F)c(Cl)c2)nc1OC1CCN(C)CC1.
What is the InChIKey of 2-[3-chloro-4-[(2,5-difluorophenyl)sulfanylamino]phenyl]-5-ethanimidoyl-6-(1-methylpiperidin-4-yl)oxypyrimidin-4-amine?
The InChIKey is IIWHRCFXOAEGPS-XODNFHPESA-N. The full InChI is InChI=1S/C24H25ClF2N6OS/c1-13(28)21-22(29)30-23(31-24(21)34-16-7-9-33(2)10-8-16)14-3-6-19(17(25)11-14)32-35-20-12-15(26)4-5-18(20)27/h3-6,11-12,16,28,32H,7-10H2,1-2H3,(H2,29,30,31)/b28-13+.
What are the key properties of 2-[3-chloro-4-[(2,5-difluorophenyl)sulfanylamino]phenyl]-5-ethanimidoyl-6-(1-methylpiperidin-4-yl)oxypyrimidin-4-amine?
2-[3-chloro-4-[(2,5-difluorophenyl)sulfanylamino]phenyl]-5-ethanimidoyl-6-(1-methylpiperidin-4-yl)oxypyrimidin-4-amine has a molecular weight of 519.02 g/mol, XLogP of 5.64, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-[(2,5-difluorophenyl)sulfanylamino]phenyl]-5-ethanimidoyl-6-(1-methylpiperidin-4-yl)oxypyrimidin-4-amine is sourced from PubChem (CID 170725047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).