2-N-[4-(1,1-dioxothian-4-yl)oxy-3-fluorophenyl]-5-fluoro-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-2,4-diamine

C24H33F2N5O3S — CID 68669142

IUPAC2-N-[4-(1,1-dioxothian-4-yl)oxy-3-fluorophenyl]-5-fluoro-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-2,4-diamine
SMILESCC1(C)CC(Nc2nc(Nc3ccc(OC4CCS(=O)(=O)CC4)c(F)c3)ncc2F)CC(C)(C)N1
InChIInChI=1S/C24H33F2N5O3S/c1-23(2)12-16(13-24(3,4)31-23)28-21-19(26)14-27-22(30-21)29-15-5-6-20(18(25)11-15)34-17-7-9-35(32,33)10-8-17/h5-6,11,14,16-17,31H,7-10,12-13H2,1-4H3,(H2,27,28,29,30)
InChIKeyFZRMGRLNTVBMDA-UHFFFAOYSA-N
MW509.62 g/mol
LogP4.18
Rot. Bonds6

About 2-N-[4-(1,1-dioxothian-4-yl)oxy-3-fluorophenyl]-5-fluoro-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-2,4-diamine

2-N-[4-(1,1-dioxothian-4-yl)oxy-3-fluorophenyl]-5-fluoro-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-2,4-diamine (PubChem CID 68669142) has the molecular formula C24H33F2N5O3S and a molecular weight of 509.62 g/mol. Its IUPAC name is 2-N-[4-(1,1-dioxothian-4-yl)oxy-3-fluorophenyl]-5-fluoro-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[4-(1,1-dioxothian-4-yl)oxy-3-fluorophenyl]-5-fluoro-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-2,4-diamine
PubChem CID68669142
Molecular FormulaC24H33F2N5O3S
Molecular Weight509.62 g/mol
Exact Mass509.23
IUPAC Name2-N-[4-(1,1-dioxothian-4-yl)oxy-3-fluorophenyl]-5-fluoro-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-2,4-diamine
SMILESCC1(C)CC(Nc2nc(Nc3ccc(OC4CCS(=O)(=O)CC4)c(F)c3)ncc2F)CC(C)(C)N1
InChIInChI=1S/C24H33F2N5O3S/c1-23(2)12-16(13-24(3,4)31-23)28-21-19(26)14-27-22(30-21)29-15-5-6-20(18(25)11-15)34-17-7-9-35(32,33)10-8-17/h5-6,11,14,16-17,31H,7-10,12-13H2,1-4H3,(H2,27,28,29,30)
InChIKeyFZRMGRLNTVBMDA-UHFFFAOYSA-N
XLogP4.18
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.62
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

2-N-[3-(difluoromethoxy)-4-(oxan-4-yloxy)phenyl]-5-fluoro-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-2,4-diamine
CID 67143537
5-fluoro-2-N-[3-fluoro-4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine
CID 68668794
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CID 46865948
5-fluoro-2-N-[3-(fluoromethyl)-4-(4-sulfanylpiperazin-1-yl)phenyl]-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-2,4-diamine
CID 89048685
5-fluoro-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)-2-N-(4H-tetrazolo[5,1-c][1,4]benzoxazin-8-yl)pyrimidine-2,4-diamine
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5-fluoro-2-N-[3-methoxy-5-(tetrazol-1-yl)phenyl]-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-2,4-diamine
CID 68666188
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1-[5-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]-2-(oxetan-3-yloxy)phenyl]-4-methyltetrazol-5-one
CID 53237808
2-N-[3-chloro-4-(trifluoromethoxy)phenyl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine
CID 68665935
3-[[4-(cyclopropylamino)-5-fluoropyrimidin-2-yl]amino]benzaldehyde
CID 87314057
3-[4-[[4-[(3,3-dimethyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-7-yl)amino]-5-fluoropyrimidin-2-yl]amino]-2-methylphenoxy]cyclobutan-1-ol
CID 123822888

Frequently Asked Questions

What is the IUPAC name of 2-N-[4-(1,1-dioxothian-4-yl)oxy-3-fluorophenyl]-5-fluoro-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[4-(1,1-dioxothian-4-yl)oxy-3-fluorophenyl]-5-fluoro-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-2,4-diamine (CID 68669142) is 2-N-[4-(1,1-dioxothian-4-yl)oxy-3-fluorophenyl]-5-fluoro-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[4-(1,1-dioxothian-4-yl)oxy-3-fluorophenyl]-5-fluoro-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[4-(1,1-dioxothian-4-yl)oxy-3-fluorophenyl]-5-fluoro-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-2,4-diamine is CC1(C)CC(Nc2nc(Nc3ccc(OC4CCS(=O)(=O)CC4)c(F)c3)ncc2F)CC(C)(C)N1.
What is the InChIKey of 2-N-[4-(1,1-dioxothian-4-yl)oxy-3-fluorophenyl]-5-fluoro-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-2,4-diamine?
The InChIKey is FZRMGRLNTVBMDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33F2N5O3S/c1-23(2)12-16(13-24(3,4)31-23)28-21-19(26)14-27-22(30-21)29-15-5-6-20(18(25)11-15)34-17-7-9-35(32,33)10-8-17/h5-6,11,14,16-17,31H,7-10,12-13H2,1-4H3,(H2,27,28,29,30).
What are the key properties of 2-N-[4-(1,1-dioxothian-4-yl)oxy-3-fluorophenyl]-5-fluoro-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-2,4-diamine?
2-N-[4-(1,1-dioxothian-4-yl)oxy-3-fluorophenyl]-5-fluoro-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-2,4-diamine has a molecular weight of 509.62 g/mol, XLogP of 4.18, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-(1,1-dioxothian-4-yl)oxy-3-fluorophenyl]-5-fluoro-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 68669142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).