N-[3-(4,6-dimethylpyrimidin-5-yl)-4-[2-[methyl(2-methylsulfinylethyl)amino]ethoxy]phenyl]cyclopropanecarboxamide

C22H30N4O3S — CID 163276973

IUPACN-[3-(4,6-dimethylpyrimidin-5-yl)-4-[2-[methyl(2-methylsulfinylethyl)amino]ethoxy]phenyl]cyclopropanecarboxamide
SMILESCc1ncnc(C)c1-c1cc(NC(=O)C2CC2)ccc1OCCN(C)CCS(C)=O
InChIInChI=1S/C22H30N4O3S/c1-15-21(16(2)24-14-23-15)19-13-18(25-22(27)17-5-6-17)7-8-20(19)29-11-9-26(3)10-12-30(4)28/h7-8,13-14,17H,5-6,9-12H2,1-4H3,(H,25,27)
InChIKeyPIDIWNOSNSDFBB-UHFFFAOYSA-N
MW430.57 g/mol
LogP2.80
Rot. Bonds10

About N-[3-(4,6-dimethylpyrimidin-5-yl)-4-[2-[methyl(2-methylsulfinylethyl)amino]ethoxy]phenyl]cyclopropanecarboxamide

N-[3-(4,6-dimethylpyrimidin-5-yl)-4-[2-[methyl(2-methylsulfinylethyl)amino]ethoxy]phenyl]cyclopropanecarboxamide (PubChem CID 163276973) has the molecular formula C22H30N4O3S and a molecular weight of 430.57 g/mol. Its IUPAC name is N-[3-(4,6-dimethylpyrimidin-5-yl)-4-[2-[methyl(2-methylsulfinylethyl)amino]ethoxy]phenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[3-(4,6-dimethylpyrimidin-5-yl)-4-[2-[methyl(2-methylsulfinylethyl)amino]ethoxy]phenyl]cyclopropanecarboxamide
PubChem CID163276973
Molecular FormulaC22H30N4O3S
Molecular Weight430.57 g/mol
Exact Mass430.20
IUPAC NameN-[3-(4,6-dimethylpyrimidin-5-yl)-4-[2-[methyl(2-methylsulfinylethyl)amino]ethoxy]phenyl]cyclopropanecarboxamide
SMILESCc1ncnc(C)c1-c1cc(NC(=O)C2CC2)ccc1OCCN(C)CCS(C)=O
InChIInChI=1S/C22H30N4O3S/c1-15-21(16(2)24-14-23-15)19-13-18(25-22(27)17-5-6-17)7-8-20(19)29-11-9-26(3)10-12-30(4)28/h7-8,13-14,17H,5-6,9-12H2,1-4H3,(H,25,27)
InChIKeyPIDIWNOSNSDFBB-UHFFFAOYSA-N
XLogP2.80
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.57
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-(4,6-dimethylpyrimidin-5-yl)-4-[2-(2-methoxyethylamino)ethoxy]phenyl]cyclopropanecarboxamide
CID 163277064
N-[4-(azetidin-3-yloxy)-3-(4,6-dimethylpyrimidin-5-yl)phenyl]cyclopropanecarboxamide
CID 163276867
cis-(1S,2S)-N-[3-(4,6-dimethylpyrimidin-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-fluorocyclopropane-1-carboxamide
CID 163276956
N-[4-[2-(azetidin-1-yl)ethoxy]-3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]cyclopropanecarboxamide
CID 163277132
2-cyclopropyloxy-N-[3-(4,6-dimethylpyrimidin-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]acetamide
CID 163276960
N-[3-(4,6-dimethylpyrimidin-5-yl)-4-(2-morpholin-4-ylethoxy)phenyl]-2-ethoxycyclopropane-1-carboxamide
CID 163276893
N-[4-[2-(azetidin-1-yl)ethoxy]-3-(4,6-dimethylpyrimidin-5-yl)phenyl]-4-methylbenzamide
CID 163277063
N-[3-(4,6-dimethylpyrimidin-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-methylpyrrole-2-carboxamide
CID 163276830
N-[4-(azetidin-2-ylmethoxy)-3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]cyclopropanecarboxamide
CID 163277263
N-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[2-(4-methyl-3-oxopiperazin-1-yl)ethoxy]phenyl]cyclopropanecarboxamide
CID 163277133
N-[3-(4,6-dimethylpyrimidin-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-fluoropyridine-3-carboxamide
CID 163276752
N-[3-(dimethylsulfamoyl)-4-ethoxyphenyl]cyclopropanecarboxamide
CID 9470209

Frequently Asked Questions

What is the IUPAC name of N-[3-(4,6-dimethylpyrimidin-5-yl)-4-[2-[methyl(2-methylsulfinylethyl)amino]ethoxy]phenyl]cyclopropanecarboxamide?
The IUPAC name of N-[3-(4,6-dimethylpyrimidin-5-yl)-4-[2-[methyl(2-methylsulfinylethyl)amino]ethoxy]phenyl]cyclopropanecarboxamide (CID 163276973) is N-[3-(4,6-dimethylpyrimidin-5-yl)-4-[2-[methyl(2-methylsulfinylethyl)amino]ethoxy]phenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[3-(4,6-dimethylpyrimidin-5-yl)-4-[2-[methyl(2-methylsulfinylethyl)amino]ethoxy]phenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[3-(4,6-dimethylpyrimidin-5-yl)-4-[2-[methyl(2-methylsulfinylethyl)amino]ethoxy]phenyl]cyclopropanecarboxamide is Cc1ncnc(C)c1-c1cc(NC(=O)C2CC2)ccc1OCCN(C)CCS(C)=O.
What is the InChIKey of N-[3-(4,6-dimethylpyrimidin-5-yl)-4-[2-[methyl(2-methylsulfinylethyl)amino]ethoxy]phenyl]cyclopropanecarboxamide?
The InChIKey is PIDIWNOSNSDFBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3S/c1-15-21(16(2)24-14-23-15)19-13-18(25-22(27)17-5-6-17)7-8-20(19)29-11-9-26(3)10-12-30(4)28/h7-8,13-14,17H,5-6,9-12H2,1-4H3,(H,25,27).
What are the key properties of N-[3-(4,6-dimethylpyrimidin-5-yl)-4-[2-[methyl(2-methylsulfinylethyl)amino]ethoxy]phenyl]cyclopropanecarboxamide?
N-[3-(4,6-dimethylpyrimidin-5-yl)-4-[2-[methyl(2-methylsulfinylethyl)amino]ethoxy]phenyl]cyclopropanecarboxamide has a molecular weight of 430.57 g/mol, XLogP of 2.80, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4,6-dimethylpyrimidin-5-yl)-4-[2-[methyl(2-methylsulfinylethyl)amino]ethoxy]phenyl]cyclopropanecarboxamide is sourced from PubChem (CID 163276973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).