(1S,4S)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide

C20H19N5OS — CID 59101466

IUPAC(1S,4S)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESO=C(Nc1cccc(CSc2ncnc3[nH]ncc23)c1)C1C[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C20H19N5OS/c26-19(16-8-12-4-5-14(16)6-12)24-15-3-1-2-13(7-15)10-27-20-17-9-23-25-18(17)21-11-22-20/h1-5,7,9,11-12,14,16H,6,8,10H2,(H,24,26)(H,21,22,23,25)/t12-,14+,16?/m0/s1
InChIKeyZCSOTFCWLHCGPX-XNVGXSDDSA-N
MW377.47 g/mol
LogP3.80
Rot. Bonds5

About (1S,4S)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide

(1S,4S)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 59101466) has the molecular formula C20H19N5OS and a molecular weight of 377.47 g/mol. Its IUPAC name is (1S,4S)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

Compound Name(1S,4S)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
PubChem CID59101466
Molecular FormulaC20H19N5OS
Molecular Weight377.47 g/mol
Exact Mass377.13
IUPAC Name(1S,4S)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESO=C(Nc1cccc(CSc2ncnc3[nH]ncc23)c1)C1C[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C20H19N5OS/c26-19(16-8-12-4-5-14(16)6-12)24-15-3-1-2-13(7-15)10-27-20-17-9-23-25-18(17)21-11-22-20/h1-5,7,9,11-12,14,16H,6,8,10H2,(H,24,26)(H,21,22,23,25)/t12-,14+,16?/m0/s1
InChIKeyZCSOTFCWLHCGPX-XNVGXSDDSA-N
XLogP3.80
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,4S)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide with MolForge

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Related Compounds

1-(4-methylsulfanylphenyl)-3-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]urea
CID 20597204
(2R)-2-hydroxy-3-methyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]butanamide
CID 59101461
4-(dimethylamino)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]butanamide
CID 20597468
3-piperidin-1-yl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]propanamide
CID 20597334
2,5-dimethyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1H-pyrrole-3-carboxamide
CID 20597257
N-(3-phenylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide
CID 20597649
5-methyl-3-oxo-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1H-pyrazole-2-carboxamide
CID 91535383
2,3-dimethoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide
CID 20597246
N-(3-propan-2-ylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide
CID 10201187
3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-quinolin-6-ylbenzamide
CID 10223398
3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-[4-(pyridin-4-ylmethyl)phenyl]benzamide
CID 20597669
5-methoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1H-indole-2-carboxamide
CID 20597505

Frequently Asked Questions

What is the IUPAC name of (1S,4S)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The IUPAC name of (1S,4S)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 59101466) is (1S,4S)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide.
What is the SMILES notation for (1S,4S)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The canonical SMILES for (1S,4S)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide is O=C(Nc1cccc(CSc2ncnc3[nH]ncc23)c1)C1C[C@H]2C=C[C@@H]1C2.
What is the InChIKey of (1S,4S)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The InChIKey is ZCSOTFCWLHCGPX-XNVGXSDDSA-N. The full InChI is InChI=1S/C20H19N5OS/c26-19(16-8-12-4-5-14(16)6-12)24-15-3-1-2-13(7-15)10-27-20-17-9-23-25-18(17)21-11-22-20/h1-5,7,9,11-12,14,16H,6,8,10H2,(H,24,26)(H,21,22,23,25)/t12-,14+,16?/m0/s1.
What are the key properties of (1S,4S)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
(1S,4S)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 377.47 g/mol, XLogP of 3.80, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 59101466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).