N-[4-(6-cyclopropylpyrazin-2-yl)-2-fluorophenyl]-2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]butanamide

C24H25FN6O3S — CID 139512782

IUPACN-[4-(6-cyclopropylpyrazin-2-yl)-2-fluorophenyl]-2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]butanamide
SMILESCCC(C(=O)Nc1ccc(-c2cncc(C3CC3)n2)cc1F)c1ccnc(NS(=O)(=O)C2CC2)n1
InChIInChI=1S/C24H25FN6O3S/c1-2-17(19-9-10-27-24(30-19)31-35(33,34)16-6-7-16)23(32)29-20-8-5-15(11-18(20)25)22-13-26-12-21(28-22)14-3-4-14/h5,8-14,16-17H,2-4,6-7H2,1H3,(H,29,32)(H,27,30,31)
InChIKeyOIBROUTTWNZEJK-UHFFFAOYSA-N
MW496.57 g/mol
LogP3.99
Rot. Bonds9

About N-[4-(6-cyclopropylpyrazin-2-yl)-2-fluorophenyl]-2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]butanamide

N-[4-(6-cyclopropylpyrazin-2-yl)-2-fluorophenyl]-2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]butanamide (PubChem CID 139512782) has the molecular formula C24H25FN6O3S and a molecular weight of 496.57 g/mol. Its IUPAC name is N-[4-(6-cyclopropylpyrazin-2-yl)-2-fluorophenyl]-2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]butanamide.

Molecular Properties

Compound NameN-[4-(6-cyclopropylpyrazin-2-yl)-2-fluorophenyl]-2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]butanamide
PubChem CID139512782
Molecular FormulaC24H25FN6O3S
Molecular Weight496.57 g/mol
Exact Mass496.17
IUPAC NameN-[4-(6-cyclopropylpyrazin-2-yl)-2-fluorophenyl]-2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]butanamide
SMILESCCC(C(=O)Nc1ccc(-c2cncc(C3CC3)n2)cc1F)c1ccnc(NS(=O)(=O)C2CC2)n1
InChIInChI=1S/C24H25FN6O3S/c1-2-17(19-9-10-27-24(30-19)31-35(33,34)16-6-7-16)23(32)29-20-8-5-15(11-18(20)25)22-13-26-12-21(28-22)14-3-4-14/h5,8-14,16-17H,2-4,6-7H2,1H3,(H,29,32)(H,27,30,31)
InChIKeyOIBROUTTWNZEJK-UHFFFAOYSA-N
XLogP3.99
TPSA126.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.57
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-(6-cyclopropylpyrazin-2-yl)-2-fluorophenyl]-2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]butanamide?
The IUPAC name of N-[4-(6-cyclopropylpyrazin-2-yl)-2-fluorophenyl]-2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]butanamide (CID 139512782) is N-[4-(6-cyclopropylpyrazin-2-yl)-2-fluorophenyl]-2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]butanamide.
What is the SMILES notation for N-[4-(6-cyclopropylpyrazin-2-yl)-2-fluorophenyl]-2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]butanamide?
The canonical SMILES for N-[4-(6-cyclopropylpyrazin-2-yl)-2-fluorophenyl]-2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]butanamide is CCC(C(=O)Nc1ccc(-c2cncc(C3CC3)n2)cc1F)c1ccnc(NS(=O)(=O)C2CC2)n1.
What is the InChIKey of N-[4-(6-cyclopropylpyrazin-2-yl)-2-fluorophenyl]-2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]butanamide?
The InChIKey is OIBROUTTWNZEJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN6O3S/c1-2-17(19-9-10-27-24(30-19)31-35(33,34)16-6-7-16)23(32)29-20-8-5-15(11-18(20)25)22-13-26-12-21(28-22)14-3-4-14/h5,8-14,16-17H,2-4,6-7H2,1H3,(H,29,32)(H,27,30,31).
What are the key properties of N-[4-(6-cyclopropylpyrazin-2-yl)-2-fluorophenyl]-2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]butanamide?
N-[4-(6-cyclopropylpyrazin-2-yl)-2-fluorophenyl]-2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]butanamide has a molecular weight of 496.57 g/mol, XLogP of 3.99, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(6-cyclopropylpyrazin-2-yl)-2-fluorophenyl]-2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]butanamide is sourced from PubChem (CID 139512782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).