(1R,4R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide

C12H12ClFN4O — CID 143149985

IUPAC(1R,4R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESNC(=O)C1C(Nc2nc(Cl)ncc2F)[C@H]2C=C[C@H]1C2
InChIInChI=1S/C12H12ClFN4O/c13-12-16-4-7(14)11(18-12)17-9-6-2-1-5(3-6)8(9)10(15)19/h1-2,4-6,8-9H,3H2,(H2,15,19)(H,16,17,18)/t5-,6-,8?,9?/m0/s1
InChIKeyNEHLKISJRXQNDS-VABKVPQOSA-N
MW282.71 g/mol
LogP1.36
Rot. Bonds3

About (1R,4R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide

(1R,4R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 143149985) has the molecular formula C12H12ClFN4O and a molecular weight of 282.71 g/mol. Its IUPAC name is (1R,4R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

Compound Name(1R,4R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
PubChem CID143149985
Molecular FormulaC12H12ClFN4O
Molecular Weight282.71 g/mol
Exact Mass282.07
IUPAC Name(1R,4R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESNC(=O)C1C(Nc2nc(Cl)ncc2F)[C@H]2C=C[C@H]1C2
InChIInChI=1S/C12H12ClFN4O/c13-12-16-4-7(14)11(18-12)17-9-6-2-1-5(3-6)8(9)10(15)19/h1-2,4-6,8-9H,3H2,(H2,15,19)(H,16,17,18)/t5-,6-,8?,9?/m0/s1
InChIKeyNEHLKISJRXQNDS-VABKVPQOSA-N
XLogP1.36
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.71
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S,4R)-3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 70875015
3-[(2-chloro-7H-purin-6-yl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 118689248
(2S,3R)-5-(aminomethyl)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]heptane-2-carboxamide
CID 89086718
(1R,2R,3S,4S)-3-[(2,5-dichloropyrimidin-4-yl)amino]-N-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 87330193
3-[(2-chloro-7H-cyclopenta[d]pyrimidin-4-yl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 58054920
(3R,4R)-3-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 68687621
(1R,2R,3S,4S)-3-[(2,5-dichloropyrimidin-4-yl)amino]-N,N-dimethylbicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 87330339
3-[(2-chlorofuro[3,2-d]pyrimidin-4-yl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 87561544
ethyl 3-[(2,5-dichloropyrimidin-4-yl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 87330363
(1S,2S,4R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide;(1S,2S,4R)-3-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide;3-methyl-4-(1-methylpiperidin-4-yl)aniline
CID 158729725
(1R,2R,3S,4S)-3-[[5-fluoro-2-[[1-[(2R)-2-hydroxypropyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 68780656
3-[[5-fluoro-2-[[1-[(2R)-2-hydroxypropyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 90954876

Frequently Asked Questions

What is the IUPAC name of (1R,4R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The IUPAC name of (1R,4R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 143149985) is (1R,4R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide.
What is the SMILES notation for (1R,4R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The canonical SMILES for (1R,4R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide is NC(=O)C1C(Nc2nc(Cl)ncc2F)[C@H]2C=C[C@H]1C2.
What is the InChIKey of (1R,4R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The InChIKey is NEHLKISJRXQNDS-VABKVPQOSA-N. The full InChI is InChI=1S/C12H12ClFN4O/c13-12-16-4-7(14)11(18-12)17-9-6-2-1-5(3-6)8(9)10(15)19/h1-2,4-6,8-9H,3H2,(H2,15,19)(H,16,17,18)/t5-,6-,8?,9?/m0/s1.
What are the key properties of (1R,4R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
(1R,4R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 282.71 g/mol, XLogP of 1.36, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 143149985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).