3-[[2-(3-sulfamoylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide

C20H21N7O3S — CID 59240693

IUPAC3-[[2-(3-sulfamoylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESNC(=O)C1C2C=CC(C2)C1Nc1nc(Nc2cccc(S(N)(=O)=O)c2)nc2[nH]ccc12
InChIInChI=1S/C20H21N7O3S/c21-17(28)15-10-4-5-11(8-10)16(15)25-19-14-6-7-23-18(14)26-20(27-19)24-12-2-1-3-13(9-12)31(22,29)30/h1-7,9-11,15-16H,8H2,(H2,21,28)(H2,22,29,30)(H3,23,24,25,26,27)
InChIKeyXQQPYIALLZYONT-UHFFFAOYSA-N
MW439.50 g/mol
LogP1.44
Rot. Bonds6

About 3-[[2-(3-sulfamoylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide

3-[[2-(3-sulfamoylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 59240693) has the molecular formula C20H21N7O3S and a molecular weight of 439.50 g/mol. Its IUPAC name is 3-[[2-(3-sulfamoylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

Compound Name3-[[2-(3-sulfamoylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
PubChem CID59240693
Molecular FormulaC20H21N7O3S
Molecular Weight439.50 g/mol
Exact Mass439.14
IUPAC Name3-[[2-(3-sulfamoylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESNC(=O)C1C2C=CC(C2)C1Nc1nc(Nc2cccc(S(N)(=O)=O)c2)nc2[nH]ccc12
InChIInChI=1S/C20H21N7O3S/c21-17(28)15-10-4-5-11(8-10)16(15)25-19-14-6-7-23-18(14)26-20(27-19)24-12-2-1-3-13(9-12)31(22,29)30/h1-7,9-11,15-16H,8H2,(H2,21,28)(H2,22,29,30)(H3,23,24,25,26,27)
InChIKeyXQQPYIALLZYONT-UHFFFAOYSA-N
XLogP1.44
TPSA168.88 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.50
LogP ≤ 51.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3-sulfamoylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The IUPAC name of 3-[[2-(3-sulfamoylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 59240693) is 3-[[2-(3-sulfamoylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide.
What is the SMILES notation for 3-[[2-(3-sulfamoylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The canonical SMILES for 3-[[2-(3-sulfamoylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide is NC(=O)C1C2C=CC(C2)C1Nc1nc(Nc2cccc(S(N)(=O)=O)c2)nc2[nH]ccc12.
What is the InChIKey of 3-[[2-(3-sulfamoylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The InChIKey is XQQPYIALLZYONT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7O3S/c21-17(28)15-10-4-5-11(8-10)16(15)25-19-14-6-7-23-18(14)26-20(27-19)24-12-2-1-3-13(9-12)31(22,29)30/h1-7,9-11,15-16H,8H2,(H2,21,28)(H2,22,29,30)(H3,23,24,25,26,27).
What are the key properties of 3-[[2-(3-sulfamoylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
3-[[2-(3-sulfamoylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 439.50 g/mol, XLogP of 1.44, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3-sulfamoylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 59240693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).