5-fluoro-2-[6-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pyrimidine-4-carboximidoyl]-4-propan-2-yloxyaniline

C21H26FN5O2 — CID 123315243

IUPAC5-fluoro-2-[6-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pyrimidine-4-carboximidoyl]-4-propan-2-yloxyaniline
SMILES[H]/N=C(\c1cc(C2CC3COCC(C2)N3)ncn1)c1cc(OC(C)C)c(F)cc1N
InChIInChI=1S/C21H26FN5O2/c1-11(2)29-20-5-15(17(23)6-16(20)22)21(24)19-7-18(25-10-26-19)12-3-13-8-28-9-14(4-12)27-13/h5-7,10-14,24,27H,3-4,8-9,23H2,1-2H3/b24-21-
InChIKeyAQDHEDJDHOUOET-FLFQWRMESA-N
MW399.47 g/mol
LogP2.64
Rot. Bonds5

About 5-fluoro-2-[6-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pyrimidine-4-carboximidoyl]-4-propan-2-yloxyaniline

5-fluoro-2-[6-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pyrimidine-4-carboximidoyl]-4-propan-2-yloxyaniline (PubChem CID 123315243) has the molecular formula C21H26FN5O2 and a molecular weight of 399.47 g/mol. Its IUPAC name is 5-fluoro-2-[6-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pyrimidine-4-carboximidoyl]-4-propan-2-yloxyaniline.

Molecular Properties

Compound Name5-fluoro-2-[6-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pyrimidine-4-carboximidoyl]-4-propan-2-yloxyaniline
PubChem CID123315243
Molecular FormulaC21H26FN5O2
Molecular Weight399.47 g/mol
Exact Mass399.21
IUPAC Name5-fluoro-2-[6-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pyrimidine-4-carboximidoyl]-4-propan-2-yloxyaniline
SMILES[H]/N=C(\c1cc(C2CC3COCC(C2)N3)ncn1)c1cc(OC(C)C)c(F)cc1N
InChIInChI=1S/C21H26FN5O2/c1-11(2)29-20-5-15(17(23)6-16(20)22)21(24)19-7-18(25-10-26-19)12-3-13-8-28-9-14(4-12)27-13/h5-7,10-14,24,27H,3-4,8-9,23H2,1-2H3/b24-21-
InChIKeyAQDHEDJDHOUOET-FLFQWRMESA-N
XLogP2.64
TPSA106.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-fluoro-2-[6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidine-4-carboximidoyl]-4-propan-2-yloxyaniline
CID 130372423
2-[6-(4-cyclopropylpiperazin-1-yl)pyrimidine-4-carboximidoyl]-5-fluoro-4-propan-2-yloxyaniline
CID 123529164
(3R)-1-[6-(2-amino-4-fluoro-5-propan-2-yloxybenzenecarboximidoyl)pyrimidin-4-yl]pyrrolidin-3-ol
CID 144694583
1-[6-(2-amino-4-fluoro-5-propan-2-yloxybenzenecarboximidoyl)pyrimidin-4-yl]-N,N-dimethylpyrrolidin-3-amine
CID 130372431
3-[4-[6-(2-amino-4-fluoro-5-propan-2-yloxybenzenecarboximidoyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-ol
CID 123564339
2-[6-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)pyrimidine-4-carboximidoyl]-5-fluoro-4-propan-2-yloxyaniline
CID 144694428
2-ethanimidoyl-5-fluoro-4-propan-2-yloxyaniline
CID 144694376
2-(6-chloropyrimidine-4-carboximidoyl)-4-propan-2-yloxyaniline
CID 166765017
(3R,5S)-1-[6-[2-amino-4-fluoro-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-5-methylpyrrolidin-3-amine
CID 130414269
2-[6-(3,3-difluoropyrrolidin-1-yl)pyrimidine-4-carboximidoyl]-5-fluoro-4-(1-methylcyclopropyl)oxyaniline
CID 123628878
5-fluoro-4-(1-methylcyclopropyl)oxy-2-[6-[(3S)-3-methylpyrrolidin-1-yl]pyrimidine-4-carboximidoyl]aniline
CID 144694862
(3R)-1-[6-[2-amino-4-fluoro-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]pyrrolidin-3-ol
CID 130414241

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[6-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pyrimidine-4-carboximidoyl]-4-propan-2-yloxyaniline?
The IUPAC name of 5-fluoro-2-[6-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pyrimidine-4-carboximidoyl]-4-propan-2-yloxyaniline (CID 123315243) is 5-fluoro-2-[6-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pyrimidine-4-carboximidoyl]-4-propan-2-yloxyaniline.
What is the SMILES notation for 5-fluoro-2-[6-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pyrimidine-4-carboximidoyl]-4-propan-2-yloxyaniline?
The canonical SMILES for 5-fluoro-2-[6-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pyrimidine-4-carboximidoyl]-4-propan-2-yloxyaniline is [H]/N=C(\c1cc(C2CC3COCC(C2)N3)ncn1)c1cc(OC(C)C)c(F)cc1N.
What is the InChIKey of 5-fluoro-2-[6-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pyrimidine-4-carboximidoyl]-4-propan-2-yloxyaniline?
The InChIKey is AQDHEDJDHOUOET-FLFQWRMESA-N. The full InChI is InChI=1S/C21H26FN5O2/c1-11(2)29-20-5-15(17(23)6-16(20)22)21(24)19-7-18(25-10-26-19)12-3-13-8-28-9-14(4-12)27-13/h5-7,10-14,24,27H,3-4,8-9,23H2,1-2H3/b24-21-.
What are the key properties of 5-fluoro-2-[6-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pyrimidine-4-carboximidoyl]-4-propan-2-yloxyaniline?
5-fluoro-2-[6-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pyrimidine-4-carboximidoyl]-4-propan-2-yloxyaniline has a molecular weight of 399.47 g/mol, XLogP of 2.64, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[6-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pyrimidine-4-carboximidoyl]-4-propan-2-yloxyaniline is sourced from PubChem (CID 123315243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).