5-[(E)-2-(3-aminophenyl)ethenyl]-N-(4-piperidin-4-ylsulfonylcyclohexa-1,3-dien-1-yl)pyrimidin-2-amine

C23H27N5O2S — CID 147830303

IUPAC5-[(E)-2-(3-aminophenyl)ethenyl]-N-(4-piperidin-4-ylsulfonylcyclohexa-1,3-dien-1-yl)pyrimidin-2-amine
SMILESNc1cccc(/C=C/c2cnc(NC3=CC=C(S(=O)(=O)C4CCNCC4)CC3)nc2)c1
InChIInChI=1S/C23H27N5O2S/c24-19-3-1-2-17(14-19)4-5-18-15-26-23(27-16-18)28-20-6-8-21(9-7-20)31(29,30)22-10-12-25-13-11-22/h1-6,8,14-16,22,25H,7,9-13,24H2,(H,26,27,28)/b5-4+
InChIKeyHQYVMKSEOJJWSH-SNAWJCMRSA-N
MW437.57 g/mol
LogP3.37
Rot. Bonds6

About 5-[(E)-2-(3-aminophenyl)ethenyl]-N-(4-piperidin-4-ylsulfonylcyclohexa-1,3-dien-1-yl)pyrimidin-2-amine

5-[(E)-2-(3-aminophenyl)ethenyl]-N-(4-piperidin-4-ylsulfonylcyclohexa-1,3-dien-1-yl)pyrimidin-2-amine (PubChem CID 147830303) has the molecular formula C23H27N5O2S and a molecular weight of 437.57 g/mol. Its IUPAC name is 5-[(E)-2-(3-aminophenyl)ethenyl]-N-(4-piperidin-4-ylsulfonylcyclohexa-1,3-dien-1-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name5-[(E)-2-(3-aminophenyl)ethenyl]-N-(4-piperidin-4-ylsulfonylcyclohexa-1,3-dien-1-yl)pyrimidin-2-amine
PubChem CID147830303
Molecular FormulaC23H27N5O2S
Molecular Weight437.57 g/mol
Exact Mass437.19
IUPAC Name5-[(E)-2-(3-aminophenyl)ethenyl]-N-(4-piperidin-4-ylsulfonylcyclohexa-1,3-dien-1-yl)pyrimidin-2-amine
SMILESNc1cccc(/C=C/c2cnc(NC3=CC=C(S(=O)(=O)C4CCNCC4)CC3)nc2)c1
InChIInChI=1S/C23H27N5O2S/c24-19-3-1-2-17(14-19)4-5-18-15-26-23(27-16-18)28-20-6-8-21(9-7-20)31(29,30)22-10-12-25-13-11-22/h1-6,8,14-16,22,25H,7,9-13,24H2,(H,26,27,28)/b5-4+
InChIKeyHQYVMKSEOJJWSH-SNAWJCMRSA-N
XLogP3.37
TPSA110.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-(3-aminophenyl)ethenyl]-N-(4-piperidin-4-ylsulfonylcyclohexa-1,3-dien-1-yl)pyrimidin-2-amine?
The IUPAC name of 5-[(E)-2-(3-aminophenyl)ethenyl]-N-(4-piperidin-4-ylsulfonylcyclohexa-1,3-dien-1-yl)pyrimidin-2-amine (CID 147830303) is 5-[(E)-2-(3-aminophenyl)ethenyl]-N-(4-piperidin-4-ylsulfonylcyclohexa-1,3-dien-1-yl)pyrimidin-2-amine.
What is the SMILES notation for 5-[(E)-2-(3-aminophenyl)ethenyl]-N-(4-piperidin-4-ylsulfonylcyclohexa-1,3-dien-1-yl)pyrimidin-2-amine?
The canonical SMILES for 5-[(E)-2-(3-aminophenyl)ethenyl]-N-(4-piperidin-4-ylsulfonylcyclohexa-1,3-dien-1-yl)pyrimidin-2-amine is Nc1cccc(/C=C/c2cnc(NC3=CC=C(S(=O)(=O)C4CCNCC4)CC3)nc2)c1.
What is the InChIKey of 5-[(E)-2-(3-aminophenyl)ethenyl]-N-(4-piperidin-4-ylsulfonylcyclohexa-1,3-dien-1-yl)pyrimidin-2-amine?
The InChIKey is HQYVMKSEOJJWSH-SNAWJCMRSA-N. The full InChI is InChI=1S/C23H27N5O2S/c24-19-3-1-2-17(14-19)4-5-18-15-26-23(27-16-18)28-20-6-8-21(9-7-20)31(29,30)22-10-12-25-13-11-22/h1-6,8,14-16,22,25H,7,9-13,24H2,(H,26,27,28)/b5-4+.
What are the key properties of 5-[(E)-2-(3-aminophenyl)ethenyl]-N-(4-piperidin-4-ylsulfonylcyclohexa-1,3-dien-1-yl)pyrimidin-2-amine?
5-[(E)-2-(3-aminophenyl)ethenyl]-N-(4-piperidin-4-ylsulfonylcyclohexa-1,3-dien-1-yl)pyrimidin-2-amine has a molecular weight of 437.57 g/mol, XLogP of 3.37, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-(3-aminophenyl)ethenyl]-N-(4-piperidin-4-ylsulfonylcyclohexa-1,3-dien-1-yl)pyrimidin-2-amine is sourced from PubChem (CID 147830303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).