N-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-N-[4-[[4-(5-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]butanamide

C30H32F3N9O4S — CID 139534932

IUPACN-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-N-[4-[[4-(5-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]butanamide
SMILESCCCC(=O)N(c1cnc(-c2cnc(OC)nc2)cn1)C1CCC(Nc2ncc(C(F)(F)F)c(-c3cncc(S(C)(=O)=O)c3)n2)CC1
InChIInChI=1S/C30H32F3N9O4S/c1-4-5-26(43)42(25-17-35-24(16-36-25)19-12-38-29(46-2)39-13-19)21-8-6-20(7-9-21)40-28-37-15-23(30(31,32)33)27(41-28)18-10-22(14-34-11-18)47(3,44)45/h10-17,20-21H,4-9H2,1-3H3,(H,37,40,41)
InChIKeyWMMUNLRXNYAYJN-UHFFFAOYSA-N
MW671.71 g/mol
LogP4.77
Rot. Bonds10

About N-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-N-[4-[[4-(5-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]butanamide

N-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-N-[4-[[4-(5-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]butanamide (PubChem CID 139534932) has the molecular formula C30H32F3N9O4S and a molecular weight of 671.71 g/mol. Its IUPAC name is N-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-N-[4-[[4-(5-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]butanamide.

Molecular Properties

Compound NameN-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-N-[4-[[4-(5-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]butanamide
PubChem CID139534932
Molecular FormulaC30H32F3N9O4S
Molecular Weight671.71 g/mol
Exact Mass671.23
IUPAC NameN-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-N-[4-[[4-(5-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]butanamide
SMILESCCCC(=O)N(c1cnc(-c2cnc(OC)nc2)cn1)C1CCC(Nc2ncc(C(F)(F)F)c(-c3cncc(S(C)(=O)=O)c3)n2)CC1
InChIInChI=1S/C30H32F3N9O4S/c1-4-5-26(43)42(25-17-35-24(16-36-25)19-12-38-29(46-2)39-13-19)21-8-6-20(7-9-21)40-28-37-15-23(30(31,32)33)27(41-28)18-10-22(14-34-11-18)47(3,44)45/h10-17,20-21H,4-9H2,1-3H3,(H,37,40,41)
InChIKeyWMMUNLRXNYAYJN-UHFFFAOYSA-N
XLogP4.77
TPSA165.94 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.71
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of N-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-N-[4-[[4-(5-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]butanamide?
The IUPAC name of N-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-N-[4-[[4-(5-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]butanamide (CID 139534932) is N-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-N-[4-[[4-(5-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]butanamide.
What is the SMILES notation for N-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-N-[4-[[4-(5-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]butanamide?
The canonical SMILES for N-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-N-[4-[[4-(5-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]butanamide is CCCC(=O)N(c1cnc(-c2cnc(OC)nc2)cn1)C1CCC(Nc2ncc(C(F)(F)F)c(-c3cncc(S(C)(=O)=O)c3)n2)CC1.
What is the InChIKey of N-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-N-[4-[[4-(5-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]butanamide?
The InChIKey is WMMUNLRXNYAYJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F3N9O4S/c1-4-5-26(43)42(25-17-35-24(16-36-25)19-12-38-29(46-2)39-13-19)21-8-6-20(7-9-21)40-28-37-15-23(30(31,32)33)27(41-28)18-10-22(14-34-11-18)47(3,44)45/h10-17,20-21H,4-9H2,1-3H3,(H,37,40,41).
What are the key properties of N-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-N-[4-[[4-(5-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]butanamide?
N-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-N-[4-[[4-(5-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]butanamide has a molecular weight of 671.71 g/mol, XLogP of 4.77, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-N-[4-[[4-(5-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]butanamide is sourced from PubChem (CID 139534932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).