N-[(Z)-(1-ethyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-amine

C17H23FN6 — CID 91690968

IUPACN-[(Z)-(1-ethyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-amine
SMILESCCn1c(C)cc(/C=N\Nc2ncc(F)c(N3CCCC3)n2)c1C
InChIInChI=1S/C17H23FN6/c1-4-24-12(2)9-14(13(24)3)10-20-22-17-19-11-15(18)16(21-17)23-7-5-6-8-23/h9-11H,4-8H2,1-3H3,(H,19,21,22)/b20-10-
InChIKeySASQOXUPQOHPQX-JMIUGGIZSA-N
MW330.41 g/mol
LogP3.10
Rot. Bonds5

About N-[(Z)-(1-ethyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-amine

N-[(Z)-(1-ethyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-amine (PubChem CID 91690968) has the molecular formula C17H23FN6 and a molecular weight of 330.41 g/mol. Its IUPAC name is N-[(Z)-(1-ethyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-amine.

Molecular Properties

Compound NameN-[(Z)-(1-ethyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-amine
PubChem CID91690968
Molecular FormulaC17H23FN6
Molecular Weight330.41 g/mol
Exact Mass330.20
IUPAC NameN-[(Z)-(1-ethyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-amine
SMILESCCn1c(C)cc(/C=N\Nc2ncc(F)c(N3CCCC3)n2)c1C
InChIInChI=1S/C17H23FN6/c1-4-24-12(2)9-14(13(24)3)10-20-22-17-19-11-15(18)16(21-17)23-7-5-6-8-23/h9-11H,4-8H2,1-3H3,(H,19,21,22)/b20-10-
InChIKeySASQOXUPQOHPQX-JMIUGGIZSA-N
XLogP3.10
TPSA58.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(1-ethyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-amine?
The IUPAC name of N-[(Z)-(1-ethyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-amine (CID 91690968) is N-[(Z)-(1-ethyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-amine.
What is the SMILES notation for N-[(Z)-(1-ethyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-amine?
The canonical SMILES for N-[(Z)-(1-ethyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-amine is CCn1c(C)cc(/C=N\Nc2ncc(F)c(N3CCCC3)n2)c1C.
What is the InChIKey of N-[(Z)-(1-ethyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-amine?
The InChIKey is SASQOXUPQOHPQX-JMIUGGIZSA-N. The full InChI is InChI=1S/C17H23FN6/c1-4-24-12(2)9-14(13(24)3)10-20-22-17-19-11-15(18)16(21-17)23-7-5-6-8-23/h9-11H,4-8H2,1-3H3,(H,19,21,22)/b20-10-.
What are the key properties of N-[(Z)-(1-ethyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-amine?
N-[(Z)-(1-ethyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-amine has a molecular weight of 330.41 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(1-ethyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-amine is sourced from PubChem (CID 91690968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).