5-[(E)-2-(1H-indazol-5-yl)ethenyl]-N-(6-piperidin-4-ylsulfonyl-3-pyridinyl)pyrimidin-2-amine

C23H23N7O2S — CID 16662298

IUPAC5-[(E)-2-(1H-indazol-5-yl)ethenyl]-N-(6-piperidin-4-ylsulfonyl-3-pyridinyl)pyrimidin-2-amine
SMILESO=S(=O)(c1ccc(Nc2ncc(/C=C/c3ccc4[nH]ncc4c3)cn2)cn1)C1CCNCC1
InChIInChI=1S/C23H23N7O2S/c31-33(32,20-7-9-24-10-8-20)22-6-4-19(15-25-22)29-23-26-12-17(13-27-23)2-1-16-3-5-21-18(11-16)14-28-30-21/h1-6,11-15,20,24H,7-10H2,(H,28,30)(H,26,27,29)/b2-1+
InChIKeyJTLKDFRWNKKMFO-OWOJBTEDSA-N
MW461.55 g/mol
LogP3.19
Rot. Bonds6

About 5-[(E)-2-(1H-indazol-5-yl)ethenyl]-N-(6-piperidin-4-ylsulfonyl-3-pyridinyl)pyrimidin-2-amine

5-[(E)-2-(1H-indazol-5-yl)ethenyl]-N-(6-piperidin-4-ylsulfonyl-3-pyridinyl)pyrimidin-2-amine (PubChem CID 16662298) has the molecular formula C23H23N7O2S and a molecular weight of 461.55 g/mol. Its IUPAC name is 5-[(E)-2-(1H-indazol-5-yl)ethenyl]-N-(6-piperidin-4-ylsulfonyl-3-pyridinyl)pyrimidin-2-amine.

Molecular Properties

Compound Name5-[(E)-2-(1H-indazol-5-yl)ethenyl]-N-(6-piperidin-4-ylsulfonyl-3-pyridinyl)pyrimidin-2-amine
PubChem CID16662298
Molecular FormulaC23H23N7O2S
Molecular Weight461.55 g/mol
Exact Mass461.16
IUPAC Name5-[(E)-2-(1H-indazol-5-yl)ethenyl]-N-(6-piperidin-4-ylsulfonyl-3-pyridinyl)pyrimidin-2-amine
SMILESO=S(=O)(c1ccc(Nc2ncc(/C=C/c3ccc4[nH]ncc4c3)cn2)cn1)C1CCNCC1
InChIInChI=1S/C23H23N7O2S/c31-33(32,20-7-9-24-10-8-20)22-6-4-19(15-25-22)29-23-26-12-17(13-27-23)2-1-16-3-5-21-18(11-16)14-28-30-21/h1-6,11-15,20,24H,7-10H2,(H,28,30)(H,26,27,29)/b2-1+
InChIKeyJTLKDFRWNKKMFO-OWOJBTEDSA-N
XLogP3.19
TPSA125.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.55
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-(1H-indazol-5-yl)ethenyl]-N-(6-piperidin-4-ylsulfonyl-3-pyridinyl)pyrimidin-2-amine?
The IUPAC name of 5-[(E)-2-(1H-indazol-5-yl)ethenyl]-N-(6-piperidin-4-ylsulfonyl-3-pyridinyl)pyrimidin-2-amine (CID 16662298) is 5-[(E)-2-(1H-indazol-5-yl)ethenyl]-N-(6-piperidin-4-ylsulfonyl-3-pyridinyl)pyrimidin-2-amine.
What is the SMILES notation for 5-[(E)-2-(1H-indazol-5-yl)ethenyl]-N-(6-piperidin-4-ylsulfonyl-3-pyridinyl)pyrimidin-2-amine?
The canonical SMILES for 5-[(E)-2-(1H-indazol-5-yl)ethenyl]-N-(6-piperidin-4-ylsulfonyl-3-pyridinyl)pyrimidin-2-amine is O=S(=O)(c1ccc(Nc2ncc(/C=C/c3ccc4[nH]ncc4c3)cn2)cn1)C1CCNCC1.
What is the InChIKey of 5-[(E)-2-(1H-indazol-5-yl)ethenyl]-N-(6-piperidin-4-ylsulfonyl-3-pyridinyl)pyrimidin-2-amine?
The InChIKey is JTLKDFRWNKKMFO-OWOJBTEDSA-N. The full InChI is InChI=1S/C23H23N7O2S/c31-33(32,20-7-9-24-10-8-20)22-6-4-19(15-25-22)29-23-26-12-17(13-27-23)2-1-16-3-5-21-18(11-16)14-28-30-21/h1-6,11-15,20,24H,7-10H2,(H,28,30)(H,26,27,29)/b2-1+.
What are the key properties of 5-[(E)-2-(1H-indazol-5-yl)ethenyl]-N-(6-piperidin-4-ylsulfonyl-3-pyridinyl)pyrimidin-2-amine?
5-[(E)-2-(1H-indazol-5-yl)ethenyl]-N-(6-piperidin-4-ylsulfonyl-3-pyridinyl)pyrimidin-2-amine has a molecular weight of 461.55 g/mol, XLogP of 3.19, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-(1H-indazol-5-yl)ethenyl]-N-(6-piperidin-4-ylsulfonyl-3-pyridinyl)pyrimidin-2-amine is sourced from PubChem (CID 16662298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).