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

C16H18N8O3 — CID 68781521

IUPAC(1S,2S,3R,4R)-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-nitropyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESCn1cc(Nc2ncc([N+](=O)[O-])c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n2)cn1
InChIInChI=1S/C16H18N8O3/c1-23-7-10(5-19-23)20-16-18-6-11(24(26)27)15(22-16)21-13-9-3-2-8(4-9)12(13)14(17)25/h2-3,5-9,12-13H,4H2,1H3,(H2,17,25)(H2,18,20,21,22)/t8-,9+,12+,13-/m1/s1
InChIKeyRKUJYVCXPDDJQR-FIDNZITISA-N
MW370.37 g/mol
LogP0.95
Rot. Bonds6

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

(1S,2S,3R,4R)-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-nitropyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 68781521) has the molecular formula C16H18N8O3 and a molecular weight of 370.37 g/mol. Its IUPAC name is (1S,2S,3R,4R)-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-nitropyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

Compound Name(1S,2S,3R,4R)-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-nitropyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
PubChem CID68781521
Molecular FormulaC16H18N8O3
Molecular Weight370.37 g/mol
Exact Mass370.15
IUPAC Name(1S,2S,3R,4R)-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-nitropyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESCn1cc(Nc2ncc([N+](=O)[O-])c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n2)cn1
InChIInChI=1S/C16H18N8O3/c1-23-7-10(5-19-23)20-16-18-6-11(24(26)27)15(22-16)21-13-9-3-2-8(4-9)12(13)14(17)25/h2-3,5-9,12-13H,4H2,1H3,(H2,17,25)(H2,18,20,21,22)/t8-,9+,12+,13-/m1/s1
InChIKeyRKUJYVCXPDDJQR-FIDNZITISA-N
XLogP0.95
TPSA153.89 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.37
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,4R)-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-nitropyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The IUPAC name of (1S,2S,3R,4R)-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-nitropyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 68781521) is (1S,2S,3R,4R)-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-nitropyrimidin-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-methylpyrazol-4-yl)amino]-5-nitropyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The canonical SMILES for (1S,2S,3R,4R)-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-nitropyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide is Cn1cc(Nc2ncc([N+](=O)[O-])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-methylpyrazol-4-yl)amino]-5-nitropyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The InChIKey is RKUJYVCXPDDJQR-FIDNZITISA-N. The full InChI is InChI=1S/C16H18N8O3/c1-23-7-10(5-19-23)20-16-18-6-11(24(26)27)15(22-16)21-13-9-3-2-8(4-9)12(13)14(17)25/h2-3,5-9,12-13H,4H2,1H3,(H2,17,25)(H2,18,20,21,22)/t8-,9+,12+,13-/m1/s1.
What are the key properties of (1S,2S,3R,4R)-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-nitropyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
(1S,2S,3R,4R)-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-nitropyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 370.37 g/mol, XLogP of 0.95, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,4R)-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-nitropyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 68781521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).