2-N-[3-(1-benzothiophen-2-yl)-4-(trifluoromethoxy)phenyl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine

C29H31F4N5OS — CID 68664952

IUPAC2-N-[3-(1-benzothiophen-2-yl)-4-(trifluoromethoxy)phenyl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine
SMILESCN1C(C)(C)CC(Nc2nc(Nc3ccc(OC(F)(F)F)c(-c4cc5ccccc5s4)c3)ncc2F)CC1(C)C
InChIInChI=1S/C29H31F4N5OS/c1-27(2)14-19(15-28(3,4)38(27)5)35-25-21(30)16-34-26(37-25)36-18-10-11-22(39-29(31,32)33)20(13-18)24-12-17-8-6-7-9-23(17)40-24/h6-13,16,19H,14-15H2,1-5H3,(H2,34,35,36,37)
InChIKeyBZIIRPXPAOALBT-UHFFFAOYSA-N
MW573.66 g/mol
LogP8.20
Rot. Bonds6

About 2-N-[3-(1-benzothiophen-2-yl)-4-(trifluoromethoxy)phenyl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine

2-N-[3-(1-benzothiophen-2-yl)-4-(trifluoromethoxy)phenyl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine (PubChem CID 68664952) has the molecular formula C29H31F4N5OS and a molecular weight of 573.66 g/mol. Its IUPAC name is 2-N-[3-(1-benzothiophen-2-yl)-4-(trifluoromethoxy)phenyl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[3-(1-benzothiophen-2-yl)-4-(trifluoromethoxy)phenyl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine
PubChem CID68664952
Molecular FormulaC29H31F4N5OS
Molecular Weight573.66 g/mol
Exact Mass573.22
IUPAC Name2-N-[3-(1-benzothiophen-2-yl)-4-(trifluoromethoxy)phenyl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine
SMILESCN1C(C)(C)CC(Nc2nc(Nc3ccc(OC(F)(F)F)c(-c4cc5ccccc5s4)c3)ncc2F)CC1(C)C
InChIInChI=1S/C29H31F4N5OS/c1-27(2)14-19(15-28(3,4)38(27)5)35-25-21(30)16-34-26(37-25)36-18-10-11-22(39-29(31,32)33)20(13-18)24-12-17-8-6-7-9-23(17)40-24/h6-13,16,19H,14-15H2,1-5H3,(H2,34,35,36,37)
InChIKeyBZIIRPXPAOALBT-UHFFFAOYSA-N
XLogP8.20
TPSA62.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.66
LogP ≤ 58.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-N-[3-(1-benzothiophen-2-yl)-4-(trifluoromethoxy)phenyl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine with MolForge

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Related Compounds

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
5-fluoro-2-N-[4-(4-methylsulfonylpiperazin-1-yl)-3-(trifluoromethoxy)phenyl]-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine
CID 46844019
5-fluoro-2-N-(4-fluoro-3-pyridin-4-ylphenyl)-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine
CID 68664781
5-fluoro-2-N-[4-(furan-3-yl)-3-(trifluoromethyl)phenyl]-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine
CID 68665778
2-chloro-4-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]benzonitrile
CID 68666219
3-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]benzamide
CID 68665074
5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)-2-N-([1,3]thiazolo[5,4-b]pyridin-2-yl)pyrimidine-2,4-diamine
CID 87535344
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
2-N-[4-(4,4-difluoropiperidin-1-yl)-3-fluorophenyl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine
CID 68665943
2-N-[3-(difluoromethoxy)-5-(trifluoromethyl)phenyl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine
CID 87285927
5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)-2-N-[4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]pyrimidine-2,4-diamine
CID 25175660
2-N-[3,5-bis(2-methoxyethoxy)phenyl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine
CID 68664714

Frequently Asked Questions

What is the IUPAC name of 2-N-[3-(1-benzothiophen-2-yl)-4-(trifluoromethoxy)phenyl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[3-(1-benzothiophen-2-yl)-4-(trifluoromethoxy)phenyl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine (CID 68664952) is 2-N-[3-(1-benzothiophen-2-yl)-4-(trifluoromethoxy)phenyl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[3-(1-benzothiophen-2-yl)-4-(trifluoromethoxy)phenyl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[3-(1-benzothiophen-2-yl)-4-(trifluoromethoxy)phenyl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine is CN1C(C)(C)CC(Nc2nc(Nc3ccc(OC(F)(F)F)c(-c4cc5ccccc5s4)c3)ncc2F)CC1(C)C.
What is the InChIKey of 2-N-[3-(1-benzothiophen-2-yl)-4-(trifluoromethoxy)phenyl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine?
The InChIKey is BZIIRPXPAOALBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F4N5OS/c1-27(2)14-19(15-28(3,4)38(27)5)35-25-21(30)16-34-26(37-25)36-18-10-11-22(39-29(31,32)33)20(13-18)24-12-17-8-6-7-9-23(17)40-24/h6-13,16,19H,14-15H2,1-5H3,(H2,34,35,36,37).
What are the key properties of 2-N-[3-(1-benzothiophen-2-yl)-4-(trifluoromethoxy)phenyl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine?
2-N-[3-(1-benzothiophen-2-yl)-4-(trifluoromethoxy)phenyl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine has a molecular weight of 573.66 g/mol, XLogP of 8.20, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[3-(1-benzothiophen-2-yl)-4-(trifluoromethoxy)phenyl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 68664952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).