N-[3-[1-[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]-4-methylazepan-4-yl]-3-methylbutan-2-yl]formamide

C26H38FN5O3 — CID 155298512

IUPACN-[3-[1-[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]-4-methylazepan-4-yl]-3-methylbutan-2-yl]formamide
SMILESCOCCOc1ccc(Nc2ncc(F)c(N3CCCC(C)(C(C)(C)C(C)NC=O)CC3)n2)cc1
InChIInChI=1S/C26H38FN5O3/c1-19(29-18-33)25(2,3)26(4)11-6-13-32(14-12-26)23-22(27)17-28-24(31-23)30-20-7-9-21(10-8-20)35-16-15-34-5/h7-10,17-19H,6,11-16H2,1-5H3,(H,29,33)(H,28,30,31)
InChIKeyRHSSZIKEQWYOEH-UHFFFAOYSA-N
MW487.62 g/mol
LogP4.54
Rot. Bonds11

About N-[3-[1-[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]-4-methylazepan-4-yl]-3-methylbutan-2-yl]formamide

N-[3-[1-[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]-4-methylazepan-4-yl]-3-methylbutan-2-yl]formamide (PubChem CID 155298512) has the molecular formula C26H38FN5O3 and a molecular weight of 487.62 g/mol. Its IUPAC name is N-[3-[1-[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]-4-methylazepan-4-yl]-3-methylbutan-2-yl]formamide.

Molecular Properties

Compound NameN-[3-[1-[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]-4-methylazepan-4-yl]-3-methylbutan-2-yl]formamide
PubChem CID155298512
Molecular FormulaC26H38FN5O3
Molecular Weight487.62 g/mol
Exact Mass487.30
IUPAC NameN-[3-[1-[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]-4-methylazepan-4-yl]-3-methylbutan-2-yl]formamide
SMILESCOCCOc1ccc(Nc2ncc(F)c(N3CCCC(C)(C(C)(C)C(C)NC=O)CC3)n2)cc1
InChIInChI=1S/C26H38FN5O3/c1-19(29-18-33)25(2,3)26(4)11-6-13-32(14-12-26)23-22(27)17-28-24(31-23)30-20-7-9-21(10-8-20)35-16-15-34-5/h7-10,17-19H,6,11-16H2,1-5H3,(H,29,33)(H,28,30,31)
InChIKeyRHSSZIKEQWYOEH-UHFFFAOYSA-N
XLogP4.54
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.62
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]-4-methylazepan-4-yl]-3-methylbutan-2-yl]formamide?
The IUPAC name of N-[3-[1-[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]-4-methylazepan-4-yl]-3-methylbutan-2-yl]formamide (CID 155298512) is N-[3-[1-[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]-4-methylazepan-4-yl]-3-methylbutan-2-yl]formamide.
What is the SMILES notation for N-[3-[1-[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]-4-methylazepan-4-yl]-3-methylbutan-2-yl]formamide?
The canonical SMILES for N-[3-[1-[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]-4-methylazepan-4-yl]-3-methylbutan-2-yl]formamide is COCCOc1ccc(Nc2ncc(F)c(N3CCCC(C)(C(C)(C)C(C)NC=O)CC3)n2)cc1.
What is the InChIKey of N-[3-[1-[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]-4-methylazepan-4-yl]-3-methylbutan-2-yl]formamide?
The InChIKey is RHSSZIKEQWYOEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38FN5O3/c1-19(29-18-33)25(2,3)26(4)11-6-13-32(14-12-26)23-22(27)17-28-24(31-23)30-20-7-9-21(10-8-20)35-16-15-34-5/h7-10,17-19H,6,11-16H2,1-5H3,(H,29,33)(H,28,30,31).
What are the key properties of N-[3-[1-[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]-4-methylazepan-4-yl]-3-methylbutan-2-yl]formamide?
N-[3-[1-[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]-4-methylazepan-4-yl]-3-methylbutan-2-yl]formamide has a molecular weight of 487.62 g/mol, XLogP of 4.54, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]-4-methylazepan-4-yl]-3-methylbutan-2-yl]formamide is sourced from PubChem (CID 155298512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).