(1S,2S,3R,4R)-3-[[2-[(1-ethylpyrazol-4-yl)amino]-5-methoxypyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide

C18H23N7O2 — CID 68780394

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

(1S,2S,3R,4R)-3-[[2-[(1-ethylpyrazol-4-yl)amino]-5-methoxypyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 68780394) has the molecular formula C18H23N7O2 and a molecular weight of 369.43 g/mol. Its IUPAC name is (1S,2S,3R,4R)-3-[[2-[(1-ethylpyrazol-4-yl)amino]-5-methoxypyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

• Compound Name: (1S,2S,3R,4R)-3-[[2-[(1-ethylpyrazol-4-yl)amino]-5-methoxypyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
• PubChem CID: 68780394
• Molecular Formula: C18H23N7O2
• Molecular Weight: 369.43 g/mol
• Exact Mass: 369.19
• IUPAC Name: (1S,2S,3R,4R)-3-[[2-[(1-ethylpyrazol-4-yl)amino]-5-methoxypyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
• SMILES: CCn1cc(Nc2ncc(OC)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n2)cn1
• InChI: InChI=1S/C18H23N7O2/c1-3-25-9-12(7-21-25)22-18-20-8-13(27-2)17(24-18)23-15-11-5-4-10(6-11)14(15)16(19)26/h4-5,7-11,14-15H,3,6H2,1-2H3,(H2,19,26)(H2,20,22,23,24)/t10-,11+,14+,15-/m1/s1
• InChIKey: CLJUCVUFMWRGPQ-FDRIWYBQSA-N
• XLogP: 1.53
• TPSA: 119.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	369.43
LogP ≤ 5	1.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,4R)-3-[[2-[(1-ethylpyrazol-4-yl)amino]-5-methoxypyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?

The IUPAC name of (1S,2S,3R,4R)-3-[[2-[(1-ethylpyrazol-4-yl)amino]-5-methoxypyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 68780394) is (1S,2S,3R,4R)-3-[[2-[(1-ethylpyrazol-4-yl)amino]-5-methoxypyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide.

What is the SMILES notation for (1S,2S,3R,4R)-3-[[2-[(1-ethylpyrazol-4-yl)amino]-5-methoxypyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?

The canonical SMILES for (1S,2S,3R,4R)-3-[[2-[(1-ethylpyrazol-4-yl)amino]-5-methoxypyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide is CCn1cc(Nc2ncc(OC)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n2)cn1.

What is the InChIKey of (1S,2S,3R,4R)-3-[[2-[(1-ethylpyrazol-4-yl)amino]-5-methoxypyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?

The InChIKey is CLJUCVUFMWRGPQ-FDRIWYBQSA-N. The full InChI is InChI=1S/C18H23N7O2/c1-3-25-9-12(7-21-25)22-18-20-8-13(27-2)17(24-18)23-15-11-5-4-10(6-11)14(15)16(19)26/h4-5,7-11,14-15H,3,6H2,1-2H3,(H2,19,26)(H2,20,22,23,24)/t10-,11+,14+,15-/m1/s1.

What are the key properties of (1S,2S,3R,4R)-3-[[2-[(1-ethylpyrazol-4-yl)amino]-5-methoxypyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?

(1S,2S,3R,4R)-3-[[2-[(1-ethylpyrazol-4-yl)amino]-5-methoxypyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 369.43 g/mol, XLogP of 1.53, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,3R,4R)-3-[[2-[(1-ethylpyrazol-4-yl)amino]-5-methoxypyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 68780394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).