5-fluoro-N-[(7-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-4-pyrrolidin-1-ylpyrimidin-2-amine

C17H18FN5O3 — CID 171131811

IUPAC5-fluoro-N-[(7-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-4-pyrrolidin-1-ylpyrimidin-2-amine
SMILESCOc1cc(C=NNc2ncc(F)c(N3CCCC3)n2)cc2c1OCO2
InChIInChI=1S/C17H18FN5O3/c1-24-13-6-11(7-14-15(13)26-10-25-14)8-20-22-17-19-9-12(18)16(21-17)23-4-2-3-5-23/h6-9H,2-5,10H2,1H3,(H,19,21,22)
InChIKeyJKSBOHDHKKQQJW-UHFFFAOYSA-N
MW359.36 g/mol
LogP2.40
Rot. Bonds5

About 5-fluoro-N-[(7-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-4-pyrrolidin-1-ylpyrimidin-2-amine

5-fluoro-N-[(7-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-4-pyrrolidin-1-ylpyrimidin-2-amine (PubChem CID 171131811) has the molecular formula C17H18FN5O3 and a molecular weight of 359.36 g/mol. Its IUPAC name is 5-fluoro-N-[(7-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-4-pyrrolidin-1-ylpyrimidin-2-amine.

Molecular Properties

Compound Name5-fluoro-N-[(7-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-4-pyrrolidin-1-ylpyrimidin-2-amine
PubChem CID171131811
Molecular FormulaC17H18FN5O3
Molecular Weight359.36 g/mol
Exact Mass359.14
IUPAC Name5-fluoro-N-[(7-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-4-pyrrolidin-1-ylpyrimidin-2-amine
SMILESCOc1cc(C=NNc2ncc(F)c(N3CCCC3)n2)cc2c1OCO2
InChIInChI=1S/C17H18FN5O3/c1-24-13-6-11(7-14-15(13)26-10-25-14)8-20-22-17-19-9-12(18)16(21-17)23-4-2-3-5-23/h6-9H,2-5,10H2,1H3,(H,19,21,22)
InChIKeyJKSBOHDHKKQQJW-UHFFFAOYSA-N
XLogP2.40
TPSA81.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.36
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[(7-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-4-pyrrolidin-1-ylpyrimidin-2-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-[(Z)-[(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)hydrazinylidene]methyl]-2-iodo-6-methoxyphenol
CID 136654701
5-fluoro-N-[(E)-(3-iodo-4,5-dimethoxyphenyl)methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine
CID 17354247
2,6-dibromo-4-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]phenol
CID 3456586
N-[(Z)-(1-ethyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-amine
CID 91690968
5-fluoro-N-[(Z)-(3-methyl-4-morpholin-4-ylphenyl)methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine
CID 129106591
N-[(Z)-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine
CID 18773473
5-fluoro-N-methyl-4-pyrrolidin-1-ylpyrimidin-2-amine
CID 80766519
N-[[4-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine
CID 4136118
5-fluoro-4-morpholin-4-yl-N-[(Z)-(4-morpholin-4-yl-3-nitrosophenyl)methylideneamino]pyrimidin-2-amine
CID 118070379
2-[4-[(Z)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]phenoxy]acetamide
CID 126221378
3,4-dimethoxy-N-[(7-methoxy-1,3-benzodioxol-5-yl)methylideneamino]benzamide
CID 6733172
2-[4-[(Z)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]-N-(3-nitrophenyl)acetamide
CID 126073844

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-[(7-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-4-pyrrolidin-1-ylpyrimidin-2-amine?
The IUPAC name of 5-fluoro-N-[(7-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-4-pyrrolidin-1-ylpyrimidin-2-amine (CID 171131811) is 5-fluoro-N-[(7-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-4-pyrrolidin-1-ylpyrimidin-2-amine.
What is the SMILES notation for 5-fluoro-N-[(7-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-4-pyrrolidin-1-ylpyrimidin-2-amine?
The canonical SMILES for 5-fluoro-N-[(7-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-4-pyrrolidin-1-ylpyrimidin-2-amine is COc1cc(C=NNc2ncc(F)c(N3CCCC3)n2)cc2c1OCO2.
What is the InChIKey of 5-fluoro-N-[(7-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-4-pyrrolidin-1-ylpyrimidin-2-amine?
The InChIKey is JKSBOHDHKKQQJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN5O3/c1-24-13-6-11(7-14-15(13)26-10-25-14)8-20-22-17-19-9-12(18)16(21-17)23-4-2-3-5-23/h6-9H,2-5,10H2,1H3,(H,19,21,22).
What are the key properties of 5-fluoro-N-[(7-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-4-pyrrolidin-1-ylpyrimidin-2-amine?
5-fluoro-N-[(7-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-4-pyrrolidin-1-ylpyrimidin-2-amine has a molecular weight of 359.36 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-[(7-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-4-pyrrolidin-1-ylpyrimidin-2-amine is sourced from PubChem (CID 171131811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).