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

C17H19ClN8O2 — CID 68781929

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

(1S,2S,3R,4R)-3-[[2-[[1-(2-amino-2-oxoethyl)pyrazol-4-yl]amino]-5-chloropyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 68781929) has the molecular formula C17H19ClN8O2 and a molecular weight of 402.85 g/mol. Its IUPAC name is (1S,2S,3R,4R)-3-[[2-[[1-(2-amino-2-oxoethyl)pyrazol-4-yl]amino]-5-chloropyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

• Compound Name: (1S,2S,3R,4R)-3-[[2-[[1-(2-amino-2-oxoethyl)pyrazol-4-yl]amino]-5-chloropyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
• PubChem CID: 68781929
• Molecular Formula: C17H19ClN8O2
• Molecular Weight: 402.85 g/mol
• Exact Mass: 402.13
• IUPAC Name: (1S,2S,3R,4R)-3-[[2-[[1-(2-amino-2-oxoethyl)pyrazol-4-yl]amino]-5-chloropyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
• SMILES: NC(=O)Cn1cc(Nc2ncc(Cl)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n2)cn1
• InChI: InChI=1S/C17H19ClN8O2/c18-11-5-21-17(23-10-4-22-26(6-10)7-12(19)27)25-16(11)24-14-9-2-1-8(3-9)13(14)15(20)28/h1-2,4-6,8-9,13-14H,3,7H2,(H2,19,27)(H2,20,28)(H2,21,23,24,25)/t8-,9+,13+,14-/m1/s1
• InChIKey: MENUIGPUGBMCMV-OBPYKSBLSA-N
• XLogP: 0.64
• TPSA: 153.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.85
LogP ≤ 5	0.64
H-Bond Donors ≤ 5	4
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-(2-amino-2-oxoethyl)pyrazol-4-yl]amino]-5-chloropyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?

The IUPAC name of (1S,2S,3R,4R)-3-[[2-[[1-(2-amino-2-oxoethyl)pyrazol-4-yl]amino]-5-chloropyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 68781929) is (1S,2S,3R,4R)-3-[[2-[[1-(2-amino-2-oxoethyl)pyrazol-4-yl]amino]-5-chloropyrimidin-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-(2-amino-2-oxoethyl)pyrazol-4-yl]amino]-5-chloropyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?

The canonical SMILES for (1S,2S,3R,4R)-3-[[2-[[1-(2-amino-2-oxoethyl)pyrazol-4-yl]amino]-5-chloropyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide is NC(=O)Cn1cc(Nc2ncc(Cl)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-(2-amino-2-oxoethyl)pyrazol-4-yl]amino]-5-chloropyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?

The InChIKey is MENUIGPUGBMCMV-OBPYKSBLSA-N. The full InChI is InChI=1S/C17H19ClN8O2/c18-11-5-21-17(23-10-4-22-26(6-10)7-12(19)27)25-16(11)24-14-9-2-1-8(3-9)13(14)15(20)28/h1-2,4-6,8-9,13-14H,3,7H2,(H2,19,27)(H2,20,28)(H2,21,23,24,25)/t8-,9+,13+,14-/m1/s1.

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

(1S,2S,3R,4R)-3-[[2-[[1-(2-amino-2-oxoethyl)pyrazol-4-yl]amino]-5-chloropyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 402.85 g/mol, XLogP of 0.64, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,3R,4R)-3-[[2-[[1-(2-amino-2-oxoethyl)pyrazol-4-yl]amino]-5-chloropyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 68781929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).