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

C17H20ClN7O — CID 68783521

IUPAC(1S,2S,3R,4R)-3-[[5-chloro-2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESCCn1cc(Nc2ncc(Cl)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n2)cn1
InChIInChI=1S/C17H20ClN7O/c1-2-25-8-11(6-21-25)22-17-20-7-12(18)16(24-17)23-14-10-4-3-9(5-10)13(14)15(19)26/h3-4,6-10,13-14H,2,5H2,1H3,(H2,19,26)(H2,20,22,23,24)/t9-,10+,13+,14-/m1/s1
InChIKeyWBVVEHDODCFLBV-XXSPCDMZSA-N
MW373.85 g/mol
LogP2.18
Rot. Bonds6

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

(1S,2S,3R,4R)-3-[[5-chloro-2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 68783521) has the molecular formula C17H20ClN7O and a molecular weight of 373.85 g/mol. Its IUPAC name is (1S,2S,3R,4R)-3-[[5-chloro-2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

Compound Name(1S,2S,3R,4R)-3-[[5-chloro-2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
PubChem CID68783521
Molecular FormulaC17H20ClN7O
Molecular Weight373.85 g/mol
Exact Mass373.14
IUPAC Name(1S,2S,3R,4R)-3-[[5-chloro-2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESCCn1cc(Nc2ncc(Cl)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n2)cn1
InChIInChI=1S/C17H20ClN7O/c1-2-25-8-11(6-21-25)22-17-20-7-12(18)16(24-17)23-14-10-4-3-9(5-10)13(14)15(19)26/h3-4,6-10,13-14H,2,5H2,1H3,(H2,19,26)(H2,20,22,23,24)/t9-,10+,13+,14-/m1/s1
InChIKeyWBVVEHDODCFLBV-XXSPCDMZSA-N
XLogP2.18
TPSA110.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.85
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1S,2S,3R,4R)-3-[[5-chloro-2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,4R)-3-[[5-chloro-2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The IUPAC name of (1S,2S,3R,4R)-3-[[5-chloro-2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 68783521) is (1S,2S,3R,4R)-3-[[5-chloro-2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide.
What is the SMILES notation for (1S,2S,3R,4R)-3-[[5-chloro-2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The canonical SMILES for (1S,2S,3R,4R)-3-[[5-chloro-2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide is CCn1cc(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-[[5-chloro-2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The InChIKey is WBVVEHDODCFLBV-XXSPCDMZSA-N. The full InChI is InChI=1S/C17H20ClN7O/c1-2-25-8-11(6-21-25)22-17-20-7-12(18)16(24-17)23-14-10-4-3-9(5-10)13(14)15(19)26/h3-4,6-10,13-14H,2,5H2,1H3,(H2,19,26)(H2,20,22,23,24)/t9-,10+,13+,14-/m1/s1.
What are the key properties of (1S,2S,3R,4R)-3-[[5-chloro-2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
(1S,2S,3R,4R)-3-[[5-chloro-2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 373.85 g/mol, XLogP of 2.18, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,4R)-3-[[5-chloro-2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 68783521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).