4-(4,4-dimethyl-3H-isoquinolin-6-yl)-5-fluoro-N-[4-(methylsulfonylmethyl)-2-pyridinyl]pyrimidin-2-amine

C22H22FN5O2S — CID 175742028

IUPAC4-(4,4-dimethyl-3H-isoquinolin-6-yl)-5-fluoro-N-[4-(methylsulfonylmethyl)-2-pyridinyl]pyrimidin-2-amine
SMILESCC1(C)CN=Cc2ccc(-c3nc(Nc4cc(CS(C)(=O)=O)ccn4)ncc3F)cc21
InChIInChI=1S/C22H22FN5O2S/c1-22(2)13-24-10-16-5-4-15(9-17(16)22)20-18(23)11-26-21(28-20)27-19-8-14(6-7-25-19)12-31(3,29)30/h4-11H,12-13H2,1-3H3,(H,25,26,27,28)
InChIKeyBAVFKZIJLIHIDE-UHFFFAOYSA-N
MW439.52 g/mol
LogP3.68
Rot. Bonds5

About 4-(4,4-dimethyl-3H-isoquinolin-6-yl)-5-fluoro-N-[4-(methylsulfonylmethyl)-2-pyridinyl]pyrimidin-2-amine

4-(4,4-dimethyl-3H-isoquinolin-6-yl)-5-fluoro-N-[4-(methylsulfonylmethyl)-2-pyridinyl]pyrimidin-2-amine (PubChem CID 175742028) has the molecular formula C22H22FN5O2S and a molecular weight of 439.52 g/mol. Its IUPAC name is 4-(4,4-dimethyl-3H-isoquinolin-6-yl)-5-fluoro-N-[4-(methylsulfonylmethyl)-2-pyridinyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(4,4-dimethyl-3H-isoquinolin-6-yl)-5-fluoro-N-[4-(methylsulfonylmethyl)-2-pyridinyl]pyrimidin-2-amine
PubChem CID175742028
Molecular FormulaC22H22FN5O2S
Molecular Weight439.52 g/mol
Exact Mass439.15
IUPAC Name4-(4,4-dimethyl-3H-isoquinolin-6-yl)-5-fluoro-N-[4-(methylsulfonylmethyl)-2-pyridinyl]pyrimidin-2-amine
SMILESCC1(C)CN=Cc2ccc(-c3nc(Nc4cc(CS(C)(=O)=O)ccn4)ncc3F)cc21
InChIInChI=1S/C22H22FN5O2S/c1-22(2)13-24-10-16-5-4-15(9-17(16)22)20-18(23)11-26-21(28-20)27-19-8-14(6-7-25-19)12-31(3,29)30/h4-11H,12-13H2,1-3H3,(H,25,26,27,28)
InChIKeyBAVFKZIJLIHIDE-UHFFFAOYSA-N
XLogP3.68
TPSA97.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-(4,4-dimethyl-3H-isoquinolin-6-yl)-5-fluoro-N-[4-(methylsulfonylmethyl)-2-pyridinyl]pyrimidin-2-amine with MolForge

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Related Compounds

4-(4,4-dimethyl-3H-isoquinolin-6-yl)-N-[4-(methylsulfonylmethyl)-2-pyridinyl]pyrimidin-2-amine
CID 175742050
4-(4,4-dimethyl-3H-isoquinolin-6-yl)-N-[3-(methylsulfonylmethyl)phenyl]pyrimidin-2-amine
CID 175742044
6-[5-chloro-2-[[4-(methylsulfonylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one
CID 169081027
6-[5-fluoro-2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one
CID 170542191
5-fluoro-4-(4-fluoro-1-benzofuran-7-yl)-N-[4-(methylsulfonylmethyl)-2-pyridinyl]pyridin-2-amine
CID 118367659
5-fluoro-4-(7-fluoro-2-methyl-3-propylindazol-5-yl)-N-[4-(methylsulfonylmethyl)-2-pyridinyl]pyridin-2-amine
CID 175484264
4-(1,3-benzothiazol-6-yl)-5-fluoro-N-[5-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine
CID 169073903
N,N-diethyl-7-[5-fluoro-2-(pyridin-2-ylamino)pyrimidin-4-yl]quinoxalin-2-amine
CID 175135255
6-[2-[3-(4-ethylpiperazin-1-yl)-4-fluoroanilino]-5-fluoropyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one
CID 169080960
N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(2'-methylspiro[cyclopentane-1,3'-indole]-5'-yl)pyrimidin-2-amine
CID 129202790
[6-[[4-(3-cyclopentyl-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]methylsulfonyl formate
CID 175078857
6-[5-fluoro-2-[4-methyl-3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one
CID 169081024

Frequently Asked Questions

What is the IUPAC name of 4-(4,4-dimethyl-3H-isoquinolin-6-yl)-5-fluoro-N-[4-(methylsulfonylmethyl)-2-pyridinyl]pyrimidin-2-amine?
The IUPAC name of 4-(4,4-dimethyl-3H-isoquinolin-6-yl)-5-fluoro-N-[4-(methylsulfonylmethyl)-2-pyridinyl]pyrimidin-2-amine (CID 175742028) is 4-(4,4-dimethyl-3H-isoquinolin-6-yl)-5-fluoro-N-[4-(methylsulfonylmethyl)-2-pyridinyl]pyrimidin-2-amine.
What is the SMILES notation for 4-(4,4-dimethyl-3H-isoquinolin-6-yl)-5-fluoro-N-[4-(methylsulfonylmethyl)-2-pyridinyl]pyrimidin-2-amine?
The canonical SMILES for 4-(4,4-dimethyl-3H-isoquinolin-6-yl)-5-fluoro-N-[4-(methylsulfonylmethyl)-2-pyridinyl]pyrimidin-2-amine is CC1(C)CN=Cc2ccc(-c3nc(Nc4cc(CS(C)(=O)=O)ccn4)ncc3F)cc21.
What is the InChIKey of 4-(4,4-dimethyl-3H-isoquinolin-6-yl)-5-fluoro-N-[4-(methylsulfonylmethyl)-2-pyridinyl]pyrimidin-2-amine?
The InChIKey is BAVFKZIJLIHIDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O2S/c1-22(2)13-24-10-16-5-4-15(9-17(16)22)20-18(23)11-26-21(28-20)27-19-8-14(6-7-25-19)12-31(3,29)30/h4-11H,12-13H2,1-3H3,(H,25,26,27,28).
What are the key properties of 4-(4,4-dimethyl-3H-isoquinolin-6-yl)-5-fluoro-N-[4-(methylsulfonylmethyl)-2-pyridinyl]pyrimidin-2-amine?
4-(4,4-dimethyl-3H-isoquinolin-6-yl)-5-fluoro-N-[4-(methylsulfonylmethyl)-2-pyridinyl]pyrimidin-2-amine has a molecular weight of 439.52 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4-dimethyl-3H-isoquinolin-6-yl)-5-fluoro-N-[4-(methylsulfonylmethyl)-2-pyridinyl]pyrimidin-2-amine is sourced from PubChem (CID 175742028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).