5-ethanimidoyl-6-(3-fluoro-1-methylpiperidin-4-yl)oxy-2-[4-[(4-methoxy-2-pyridinyl)sulfanylamino]phenyl]pyrimidin-4-amine

C24H28FN7O2S — CID 170725023

IUPAC5-ethanimidoyl-6-(3-fluoro-1-methylpiperidin-4-yl)oxy-2-[4-[(4-methoxy-2-pyridinyl)sulfanylamino]phenyl]pyrimidin-4-amine
SMILES[H]/N=C(\C)c1c(N)nc(-c2ccc(NSc3cc(OC)ccn3)cc2)nc1OC1CCN(C)CC1F
InChIInChI=1S/C24H28FN7O2S/c1-14(26)21-22(27)29-23(30-24(21)34-19-9-11-32(2)13-18(19)25)15-4-6-16(7-5-15)31-35-20-12-17(33-3)8-10-28-20/h4-8,10,12,18-19,26,31H,9,11,13H2,1-3H3,(H2,27,29,30)/b26-14+
InChIKeyAFQLUHFUDJNZGG-VULFUBBASA-N
MW497.60 g/mol
LogP4.06
Rot. Bonds8

About 5-ethanimidoyl-6-(3-fluoro-1-methylpiperidin-4-yl)oxy-2-[4-[(4-methoxy-2-pyridinyl)sulfanylamino]phenyl]pyrimidin-4-amine

5-ethanimidoyl-6-(3-fluoro-1-methylpiperidin-4-yl)oxy-2-[4-[(4-methoxy-2-pyridinyl)sulfanylamino]phenyl]pyrimidin-4-amine (PubChem CID 170725023) has the molecular formula C24H28FN7O2S and a molecular weight of 497.60 g/mol. Its IUPAC name is 5-ethanimidoyl-6-(3-fluoro-1-methylpiperidin-4-yl)oxy-2-[4-[(4-methoxy-2-pyridinyl)sulfanylamino]phenyl]pyrimidin-4-amine.

Molecular Properties

Compound Name5-ethanimidoyl-6-(3-fluoro-1-methylpiperidin-4-yl)oxy-2-[4-[(4-methoxy-2-pyridinyl)sulfanylamino]phenyl]pyrimidin-4-amine
PubChem CID170725023
Molecular FormulaC24H28FN7O2S
Molecular Weight497.60 g/mol
Exact Mass497.20
IUPAC Name5-ethanimidoyl-6-(3-fluoro-1-methylpiperidin-4-yl)oxy-2-[4-[(4-methoxy-2-pyridinyl)sulfanylamino]phenyl]pyrimidin-4-amine
SMILES[H]/N=C(\C)c1c(N)nc(-c2ccc(NSc3cc(OC)ccn3)cc2)nc1OC1CCN(C)CC1F
InChIInChI=1S/C24H28FN7O2S/c1-14(26)21-22(27)29-23(30-24(21)34-19-9-11-32(2)13-18(19)25)15-4-6-16(7-5-15)31-35-20-12-17(33-3)8-10-28-20/h4-8,10,12,18-19,26,31H,9,11,13H2,1-3H3,(H2,27,29,30)/b26-14+
InChIKeyAFQLUHFUDJNZGG-VULFUBBASA-N
XLogP4.06
TPSA122.27 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.60
LogP ≤ 54.06
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'}

Analyze 5-ethanimidoyl-6-(3-fluoro-1-methylpiperidin-4-yl)oxy-2-[4-[(4-methoxy-2-pyridinyl)sulfanylamino]phenyl]pyrimidin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-N-(4-fluorophenyl)-2-N-[4-(4-pyridin-4-yloxypiperidin-1-yl)sulfonylphenyl]pyrimidine-2,4-diamine
CID 59274916
6-[6-amino-4-(trifluoromethyl)pyridin-3-yl]-2-morpholin-4-yl-N-(4-propan-2-yloxypyridin-2-yl)pyrimidin-4-amine
CID 59507729
N-(4-ethyl-2-fluorophenyl)-5-fluoro-6-[[7-(5-propylpyrimidin-2-yl)-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl]oxy]pyrimidin-4-amine
CID 68036586
N-(4-ethyl-2-fluorophenyl)-5-methyl-6-[[7-(5-propylpyrimidin-2-yl)-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl]oxy]pyrimidin-4-amine
CID 68036588
N-(4-ethyl-2-fluorophenyl)-6-[[7-(5-ethylpyrimidin-2-yl)-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl]oxy]-5-fluoropyrimidin-4-amine
CID 68036591
N-(4-ethyl-2-fluorophenyl)-5-fluoro-6-[[7-(5-fluoropyrimidin-2-yl)-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl]oxy]pyrimidin-4-amine
CID 68036592
N-(4-ethyl-2-fluorophenyl)-5-fluoro-6-[(7-pyrimidin-2-yl-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl)oxy]pyrimidin-4-amine
CID 68036603
6-[[7-(5-ethylpyrimidin-2-yl)-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl]oxy]-5-fluoro-N-(2-fluoro-4-methylphenyl)pyrimidin-4-amine
CID 68039959
N-[[6-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-3-pyridinyl]methyl]-2-fluoro-4-methylaniline
CID 90874725
2-N-(2-ethoxy-5-methyl-4-pyridinyl)-4-N-(4-methylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 141418181
4-N-(4-fluorophenyl)-2-N-[4-(3-pyridin-4-yloxypiperidin-1-yl)sulfanylphenyl]pyrimidine-2,4-diamine
CID 143736151
4-N-(4-fluorophenyl)-2-N-[4-(4-pyridin-4-yloxypiperidin-1-yl)sulfanylphenyl]pyrimidine-2,4-diamine
CID 143736154

Frequently Asked Questions

What is the IUPAC name of 5-ethanimidoyl-6-(3-fluoro-1-methylpiperidin-4-yl)oxy-2-[4-[(4-methoxy-2-pyridinyl)sulfanylamino]phenyl]pyrimidin-4-amine?
The IUPAC name of 5-ethanimidoyl-6-(3-fluoro-1-methylpiperidin-4-yl)oxy-2-[4-[(4-methoxy-2-pyridinyl)sulfanylamino]phenyl]pyrimidin-4-amine (CID 170725023) is 5-ethanimidoyl-6-(3-fluoro-1-methylpiperidin-4-yl)oxy-2-[4-[(4-methoxy-2-pyridinyl)sulfanylamino]phenyl]pyrimidin-4-amine.
What is the SMILES notation for 5-ethanimidoyl-6-(3-fluoro-1-methylpiperidin-4-yl)oxy-2-[4-[(4-methoxy-2-pyridinyl)sulfanylamino]phenyl]pyrimidin-4-amine?
The canonical SMILES for 5-ethanimidoyl-6-(3-fluoro-1-methylpiperidin-4-yl)oxy-2-[4-[(4-methoxy-2-pyridinyl)sulfanylamino]phenyl]pyrimidin-4-amine is [H]/N=C(\C)c1c(N)nc(-c2ccc(NSc3cc(OC)ccn3)cc2)nc1OC1CCN(C)CC1F.
What is the InChIKey of 5-ethanimidoyl-6-(3-fluoro-1-methylpiperidin-4-yl)oxy-2-[4-[(4-methoxy-2-pyridinyl)sulfanylamino]phenyl]pyrimidin-4-amine?
The InChIKey is AFQLUHFUDJNZGG-VULFUBBASA-N. The full InChI is InChI=1S/C24H28FN7O2S/c1-14(26)21-22(27)29-23(30-24(21)34-19-9-11-32(2)13-18(19)25)15-4-6-16(7-5-15)31-35-20-12-17(33-3)8-10-28-20/h4-8,10,12,18-19,26,31H,9,11,13H2,1-3H3,(H2,27,29,30)/b26-14+.
What are the key properties of 5-ethanimidoyl-6-(3-fluoro-1-methylpiperidin-4-yl)oxy-2-[4-[(4-methoxy-2-pyridinyl)sulfanylamino]phenyl]pyrimidin-4-amine?
5-ethanimidoyl-6-(3-fluoro-1-methylpiperidin-4-yl)oxy-2-[4-[(4-methoxy-2-pyridinyl)sulfanylamino]phenyl]pyrimidin-4-amine has a molecular weight of 497.60 g/mol, XLogP of 4.06, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethanimidoyl-6-(3-fluoro-1-methylpiperidin-4-yl)oxy-2-[4-[(4-methoxy-2-pyridinyl)sulfanylamino]phenyl]pyrimidin-4-amine is sourced from PubChem (CID 170725023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).