5-fluoro-N-[(E)-[5-(3-methyl-4-thiophen-2-ylanilino)-2-pyridinyl]methylideneamino]-4-(1,4-oxazepan-4-yl)pyrimidin-2-amine

C26H26FN7OS — CID 143470975

IUPAC5-fluoro-N-[(E)-[5-(3-methyl-4-thiophen-2-ylanilino)-2-pyridinyl]methylideneamino]-4-(1,4-oxazepan-4-yl)pyrimidin-2-amine
SMILESCc1cc(Nc2ccc(/C=N/Nc3ncc(F)c(N4CCCOCC4)n3)nc2)ccc1-c1cccs1
InChIInChI=1S/C26H26FN7OS/c1-18-14-19(7-8-22(18)24-4-2-13-36-24)31-21-6-5-20(28-15-21)16-30-33-26-29-17-23(27)25(32-26)34-9-3-11-35-12-10-34/h2,4-8,13-17,31H,3,9-12H2,1H3,(H,29,32,33)/b30-16+
InChIKeyFKSCEFFBQHHZIN-OKCVXOCRSA-N
MW503.61 g/mol
LogP5.46
Rot. Bonds7

About 5-fluoro-N-[(E)-[5-(3-methyl-4-thiophen-2-ylanilino)-2-pyridinyl]methylideneamino]-4-(1,4-oxazepan-4-yl)pyrimidin-2-amine

5-fluoro-N-[(E)-[5-(3-methyl-4-thiophen-2-ylanilino)-2-pyridinyl]methylideneamino]-4-(1,4-oxazepan-4-yl)pyrimidin-2-amine (PubChem CID 143470975) has the molecular formula C26H26FN7OS and a molecular weight of 503.61 g/mol. Its IUPAC name is 5-fluoro-N-[(E)-[5-(3-methyl-4-thiophen-2-ylanilino)-2-pyridinyl]methylideneamino]-4-(1,4-oxazepan-4-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name5-fluoro-N-[(E)-[5-(3-methyl-4-thiophen-2-ylanilino)-2-pyridinyl]methylideneamino]-4-(1,4-oxazepan-4-yl)pyrimidin-2-amine
PubChem CID143470975
Molecular FormulaC26H26FN7OS
Molecular Weight503.61 g/mol
Exact Mass503.19
IUPAC Name5-fluoro-N-[(E)-[5-(3-methyl-4-thiophen-2-ylanilino)-2-pyridinyl]methylideneamino]-4-(1,4-oxazepan-4-yl)pyrimidin-2-amine
SMILESCc1cc(Nc2ccc(/C=N/Nc3ncc(F)c(N4CCCOCC4)n3)nc2)ccc1-c1cccs1
InChIInChI=1S/C26H26FN7OS/c1-18-14-19(7-8-22(18)24-4-2-13-36-24)31-21-6-5-20(28-15-21)16-30-33-26-29-17-23(27)25(32-26)34-9-3-11-35-12-10-34/h2,4-8,13-17,31H,3,9-12H2,1H3,(H,29,32,33)/b30-16+
InChIKeyFKSCEFFBQHHZIN-OKCVXOCRSA-N
XLogP5.46
TPSA87.56 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.61
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-fluoro-N-[(E)-[5-(3-methyl-4-thiophen-2-ylanilino)-2-pyridinyl]methylideneamino]-4-(1,4-oxazepan-4-yl)pyrimidin-2-amine with MolForge

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Launch Full Analysis

Related Compounds

N-(6-morpholin-4-ylpyridin-3-yl)-7-[2-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidin-2-amine
CID 52932072
5-fluoro-N-[(E)-[5-[3-methyl-4-(thiolan-2-yl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine
CID 58876739
5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[3-thiophen-2-yl-5-(trifluoromethyl)anilino]pyridin-2-yl]methylideneamino]pyrimidin-2-amine
CID 58876983
5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[3-(1,3-thiazol-2-yl)-5-(trifluoromethyl)anilino]pyridin-2-yl]methylideneamino]pyrimidin-2-amine
CID 58877020
N-[(E)-[5-[4-[(dimethylamino)methyl]-3-methylanilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine
CID 58877055
5-fluoro-N-[(E)-[5-(3-methyl-4-thiophen-2-ylanilino)-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine
CID 58877146
5-fluoro-4-morpholin-4-yl-N-[(E)-[5-(3-thiophen-2-ylanilino)-2-pyridinyl]methylideneamino]pyrimidin-2-amine
CID 58877150
5-fluoro-N-[(E)-[5-(3-methyl-5-thiophen-3-ylanilino)-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine
CID 58877201
5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[3-(1,3-thiazol-2-yl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine
CID 58877307
5-fluoro-N-[(E)-[5-[3-methyl-5-(1,3-thiazol-5-yl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine
CID 58877328
5-fluoro-N-[(E)-[5-[3-methyl-5-(thiolan-3-yl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine
CID 58877336
4-[4-(3-amino-4-fluorophenyl)-2-propan-2-yl-1,3-thiazol-5-yl]-N-(6-morpholin-4-yl-3-pyridinyl)pyrimidin-2-amine
CID 89410368

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-[(E)-[5-(3-methyl-4-thiophen-2-ylanilino)-2-pyridinyl]methylideneamino]-4-(1,4-oxazepan-4-yl)pyrimidin-2-amine?
The IUPAC name of 5-fluoro-N-[(E)-[5-(3-methyl-4-thiophen-2-ylanilino)-2-pyridinyl]methylideneamino]-4-(1,4-oxazepan-4-yl)pyrimidin-2-amine (CID 143470975) is 5-fluoro-N-[(E)-[5-(3-methyl-4-thiophen-2-ylanilino)-2-pyridinyl]methylideneamino]-4-(1,4-oxazepan-4-yl)pyrimidin-2-amine.
What is the SMILES notation for 5-fluoro-N-[(E)-[5-(3-methyl-4-thiophen-2-ylanilino)-2-pyridinyl]methylideneamino]-4-(1,4-oxazepan-4-yl)pyrimidin-2-amine?
The canonical SMILES for 5-fluoro-N-[(E)-[5-(3-methyl-4-thiophen-2-ylanilino)-2-pyridinyl]methylideneamino]-4-(1,4-oxazepan-4-yl)pyrimidin-2-amine is Cc1cc(Nc2ccc(/C=N/Nc3ncc(F)c(N4CCCOCC4)n3)nc2)ccc1-c1cccs1.
What is the InChIKey of 5-fluoro-N-[(E)-[5-(3-methyl-4-thiophen-2-ylanilino)-2-pyridinyl]methylideneamino]-4-(1,4-oxazepan-4-yl)pyrimidin-2-amine?
The InChIKey is FKSCEFFBQHHZIN-OKCVXOCRSA-N. The full InChI is InChI=1S/C26H26FN7OS/c1-18-14-19(7-8-22(18)24-4-2-13-36-24)31-21-6-5-20(28-15-21)16-30-33-26-29-17-23(27)25(32-26)34-9-3-11-35-12-10-34/h2,4-8,13-17,31H,3,9-12H2,1H3,(H,29,32,33)/b30-16+.
What are the key properties of 5-fluoro-N-[(E)-[5-(3-methyl-4-thiophen-2-ylanilino)-2-pyridinyl]methylideneamino]-4-(1,4-oxazepan-4-yl)pyrimidin-2-amine?
5-fluoro-N-[(E)-[5-(3-methyl-4-thiophen-2-ylanilino)-2-pyridinyl]methylideneamino]-4-(1,4-oxazepan-4-yl)pyrimidin-2-amine has a molecular weight of 503.61 g/mol, XLogP of 5.46, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-[(E)-[5-(3-methyl-4-thiophen-2-ylanilino)-2-pyridinyl]methylideneamino]-4-(1,4-oxazepan-4-yl)pyrimidin-2-amine is sourced from PubChem (CID 143470975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).