5-ethanimidoyl-2-[3-fluoro-4-[(4-methoxy-2-pyridinyl)sulfanylamino]phenyl]-6-(1-propan-2-ylpiperidin-4-yl)oxypyrimidin-4-amine

C26H32FN7O2S — CID 164580767

IUPAC5-ethanimidoyl-2-[3-fluoro-4-[(4-methoxy-2-pyridinyl)sulfanylamino]phenyl]-6-(1-propan-2-ylpiperidin-4-yl)oxypyrimidin-4-amine
SMILES[H]/N=C(\C)c1c(N)nc(-c2ccc(NSc3cc(OC)ccn3)c(F)c2)nc1OC1CCN(C(C)C)CC1
InChIInChI=1S/C26H32FN7O2S/c1-15(2)34-11-8-18(9-12-34)36-26-23(16(3)28)24(29)31-25(32-26)17-5-6-21(20(27)13-17)33-37-22-14-19(35-4)7-10-30-22/h5-7,10,13-15,18,28,33H,8-9,11-12H2,1-4H3,(H2,29,31,32)/b28-16+
InChIKeyJZFKWEFDJKBVTR-LQKURTRISA-N
MW525.65 g/mol
LogP5.03
Rot. Bonds9

About 5-ethanimidoyl-2-[3-fluoro-4-[(4-methoxy-2-pyridinyl)sulfanylamino]phenyl]-6-(1-propan-2-ylpiperidin-4-yl)oxypyrimidin-4-amine

5-ethanimidoyl-2-[3-fluoro-4-[(4-methoxy-2-pyridinyl)sulfanylamino]phenyl]-6-(1-propan-2-ylpiperidin-4-yl)oxypyrimidin-4-amine (PubChem CID 164580767) has the molecular formula C26H32FN7O2S and a molecular weight of 525.65 g/mol. Its IUPAC name is 5-ethanimidoyl-2-[3-fluoro-4-[(4-methoxy-2-pyridinyl)sulfanylamino]phenyl]-6-(1-propan-2-ylpiperidin-4-yl)oxypyrimidin-4-amine.

Molecular Properties

Compound Name5-ethanimidoyl-2-[3-fluoro-4-[(4-methoxy-2-pyridinyl)sulfanylamino]phenyl]-6-(1-propan-2-ylpiperidin-4-yl)oxypyrimidin-4-amine
PubChem CID164580767
Molecular FormulaC26H32FN7O2S
Molecular Weight525.65 g/mol
Exact Mass525.23
IUPAC Name5-ethanimidoyl-2-[3-fluoro-4-[(4-methoxy-2-pyridinyl)sulfanylamino]phenyl]-6-(1-propan-2-ylpiperidin-4-yl)oxypyrimidin-4-amine
SMILES[H]/N=C(\C)c1c(N)nc(-c2ccc(NSc3cc(OC)ccn3)c(F)c2)nc1OC1CCN(C(C)C)CC1
InChIInChI=1S/C26H32FN7O2S/c1-15(2)34-11-8-18(9-12-34)36-26-23(16(3)28)24(29)31-25(32-26)17-5-6-21(20(27)13-17)33-37-22-14-19(35-4)7-10-30-22/h5-7,10,13-15,18,28,33H,8-9,11-12H2,1-4H3,(H2,29,31,32)/b28-16+
InChIKeyJZFKWEFDJKBVTR-LQKURTRISA-N
XLogP5.03
TPSA122.27 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.65
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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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Frequently Asked Questions

What is the IUPAC name of 5-ethanimidoyl-2-[3-fluoro-4-[(4-methoxy-2-pyridinyl)sulfanylamino]phenyl]-6-(1-propan-2-ylpiperidin-4-yl)oxypyrimidin-4-amine?
The IUPAC name of 5-ethanimidoyl-2-[3-fluoro-4-[(4-methoxy-2-pyridinyl)sulfanylamino]phenyl]-6-(1-propan-2-ylpiperidin-4-yl)oxypyrimidin-4-amine (CID 164580767) is 5-ethanimidoyl-2-[3-fluoro-4-[(4-methoxy-2-pyridinyl)sulfanylamino]phenyl]-6-(1-propan-2-ylpiperidin-4-yl)oxypyrimidin-4-amine.
What is the SMILES notation for 5-ethanimidoyl-2-[3-fluoro-4-[(4-methoxy-2-pyridinyl)sulfanylamino]phenyl]-6-(1-propan-2-ylpiperidin-4-yl)oxypyrimidin-4-amine?
The canonical SMILES for 5-ethanimidoyl-2-[3-fluoro-4-[(4-methoxy-2-pyridinyl)sulfanylamino]phenyl]-6-(1-propan-2-ylpiperidin-4-yl)oxypyrimidin-4-amine is [H]/N=C(\C)c1c(N)nc(-c2ccc(NSc3cc(OC)ccn3)c(F)c2)nc1OC1CCN(C(C)C)CC1.
What is the InChIKey of 5-ethanimidoyl-2-[3-fluoro-4-[(4-methoxy-2-pyridinyl)sulfanylamino]phenyl]-6-(1-propan-2-ylpiperidin-4-yl)oxypyrimidin-4-amine?
The InChIKey is JZFKWEFDJKBVTR-LQKURTRISA-N. The full InChI is InChI=1S/C26H32FN7O2S/c1-15(2)34-11-8-18(9-12-34)36-26-23(16(3)28)24(29)31-25(32-26)17-5-6-21(20(27)13-17)33-37-22-14-19(35-4)7-10-30-22/h5-7,10,13-15,18,28,33H,8-9,11-12H2,1-4H3,(H2,29,31,32)/b28-16+.
What are the key properties of 5-ethanimidoyl-2-[3-fluoro-4-[(4-methoxy-2-pyridinyl)sulfanylamino]phenyl]-6-(1-propan-2-ylpiperidin-4-yl)oxypyrimidin-4-amine?
5-ethanimidoyl-2-[3-fluoro-4-[(4-methoxy-2-pyridinyl)sulfanylamino]phenyl]-6-(1-propan-2-ylpiperidin-4-yl)oxypyrimidin-4-amine has a molecular weight of 525.65 g/mol, XLogP of 5.03, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethanimidoyl-2-[3-fluoro-4-[(4-methoxy-2-pyridinyl)sulfanylamino]phenyl]-6-(1-propan-2-ylpiperidin-4-yl)oxypyrimidin-4-amine is sourced from PubChem (CID 164580767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).