2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-(4-pyridin-3-ylphenyl)butanamide

C22H23N5O3S — CID 139503447

IUPAC2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-(4-pyridin-3-ylphenyl)butanamide
SMILESCCC(C(=O)Nc1ccc(-c2cccnc2)cc1)c1ccnc(NS(=O)(=O)C2CC2)n1
InChIInChI=1S/C22H23N5O3S/c1-2-19(20-11-13-24-22(26-20)27-31(29,30)18-9-10-18)21(28)25-17-7-5-15(6-8-17)16-4-3-12-23-14-16/h3-8,11-14,18-19H,2,9-10H2,1H3,(H,25,28)(H,24,26,27)
InChIKeyKREYURNNXYPTRB-UHFFFAOYSA-N
MW437.53 g/mol
LogP3.58
Rot. Bonds8

About 2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-(4-pyridin-3-ylphenyl)butanamide

2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-(4-pyridin-3-ylphenyl)butanamide (PubChem CID 139503447) has the molecular formula C22H23N5O3S and a molecular weight of 437.53 g/mol. Its IUPAC name is 2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-(4-pyridin-3-ylphenyl)butanamide.

Molecular Properties

Compound Name2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-(4-pyridin-3-ylphenyl)butanamide
PubChem CID139503447
Molecular FormulaC22H23N5O3S
Molecular Weight437.53 g/mol
Exact Mass437.15
IUPAC Name2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-(4-pyridin-3-ylphenyl)butanamide
SMILESCCC(C(=O)Nc1ccc(-c2cccnc2)cc1)c1ccnc(NS(=O)(=O)C2CC2)n1
InChIInChI=1S/C22H23N5O3S/c1-2-19(20-11-13-24-22(26-20)27-31(29,30)18-9-10-18)21(28)25-17-7-5-15(6-8-17)16-4-3-12-23-14-16/h3-8,11-14,18-19H,2,9-10H2,1H3,(H,25,28)(H,24,26,27)
InChIKeyKREYURNNXYPTRB-UHFFFAOYSA-N
XLogP3.58
TPSA113.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.53
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-(4-pyridin-3-ylphenyl)butanamide?
The IUPAC name of 2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-(4-pyridin-3-ylphenyl)butanamide (CID 139503447) is 2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-(4-pyridin-3-ylphenyl)butanamide.
What is the SMILES notation for 2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-(4-pyridin-3-ylphenyl)butanamide?
The canonical SMILES for 2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-(4-pyridin-3-ylphenyl)butanamide is CCC(C(=O)Nc1ccc(-c2cccnc2)cc1)c1ccnc(NS(=O)(=O)C2CC2)n1.
What is the InChIKey of 2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-(4-pyridin-3-ylphenyl)butanamide?
The InChIKey is KREYURNNXYPTRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O3S/c1-2-19(20-11-13-24-22(26-20)27-31(29,30)18-9-10-18)21(28)25-17-7-5-15(6-8-17)16-4-3-12-23-14-16/h3-8,11-14,18-19H,2,9-10H2,1H3,(H,25,28)(H,24,26,27).
What are the key properties of 2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-(4-pyridin-3-ylphenyl)butanamide?
2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-(4-pyridin-3-ylphenyl)butanamide has a molecular weight of 437.53 g/mol, XLogP of 3.58, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-(4-pyridin-3-ylphenyl)butanamide is sourced from PubChem (CID 139503447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).