4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]-2-[3-[5-(2,2,2-trifluoroethylsulfanyl)tetrazol-1-yl]anilino]pyrimidine-5-carbonitrile

C24H29F3N10S — CID 67144895

IUPAC4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]-2-[3-[5-(2,2,2-trifluoroethylsulfanyl)tetrazol-1-yl]anilino]pyrimidine-5-carbonitrile
SMILESCN1C(C)(C)CC(Nc2nc(Nc3cccc(-n4nnnc4SCC(F)(F)F)c3)ncc2C#N)CC1(C)C
InChIInChI=1S/C24H29F3N10S/c1-22(2)10-17(11-23(3,4)36(22)5)30-19-15(12-28)13-29-20(32-19)31-16-7-6-8-18(9-16)37-21(33-34-35-37)38-14-24(25,26)27/h6-9,13,17H,10-11,14H2,1-5H3,(H2,29,30,31,32)
InChIKeyJTMPTRSTLPGBIR-UHFFFAOYSA-N
MW546.63 g/mol
LogP4.79
Rot. Bonds7

About 4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]-2-[3-[5-(2,2,2-trifluoroethylsulfanyl)tetrazol-1-yl]anilino]pyrimidine-5-carbonitrile

4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]-2-[3-[5-(2,2,2-trifluoroethylsulfanyl)tetrazol-1-yl]anilino]pyrimidine-5-carbonitrile (PubChem CID 67144895) has the molecular formula C24H29F3N10S and a molecular weight of 546.63 g/mol. Its IUPAC name is 4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]-2-[3-[5-(2,2,2-trifluoroethylsulfanyl)tetrazol-1-yl]anilino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]-2-[3-[5-(2,2,2-trifluoroethylsulfanyl)tetrazol-1-yl]anilino]pyrimidine-5-carbonitrile
PubChem CID67144895
Molecular FormulaC24H29F3N10S
Molecular Weight546.63 g/mol
Exact Mass546.22
IUPAC Name4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]-2-[3-[5-(2,2,2-trifluoroethylsulfanyl)tetrazol-1-yl]anilino]pyrimidine-5-carbonitrile
SMILESCN1C(C)(C)CC(Nc2nc(Nc3cccc(-n4nnnc4SCC(F)(F)F)c3)ncc2C#N)CC1(C)C
InChIInChI=1S/C24H29F3N10S/c1-22(2)10-17(11-23(3,4)36(22)5)30-19-15(12-28)13-29-20(32-19)31-16-7-6-8-18(9-16)37-21(33-34-35-37)38-14-24(25,26)27/h6-9,13,17H,10-11,14H2,1-5H3,(H2,29,30,31,32)
InChIKeyJTMPTRSTLPGBIR-UHFFFAOYSA-N
XLogP4.79
TPSA120.47 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.63
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]-2-[3-[5-(2,2,2-trifluoroethylsulfanyl)tetrazol-1-yl]anilino]pyrimidine-5-carbonitrile with MolForge

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Related Compounds

5-fluoro-2-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine
CID 68665794
1-[3-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]phenyl]-4-methyltetrazol-5-one
CID 53237353
2-[3-(difluoromethoxy)-4-methoxyanilino]-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile
CID 68665915
2-(3-chloro-4-methoxyanilino)-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile
CID 68665824
2-chloro-4-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]benzonitrile
CID 68666219
2-(3-cyanoanilino)-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidine-5-carboxamide
CID 68665340
3-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]benzamide
CID 68665074
2-[(2,2-dimethyl-3-oxo-4-propan-2-yl-1,4-benzoxazin-7-yl)amino]-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile
CID 68665841
5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)-2-N-[3-(2-propan-2-yltetrazol-5-yl)phenyl]pyrimidine-2,4-diamine
CID 67144127
5-fluoro-2-N-[4-methoxy-3-(5-propyltetrazol-1-yl)phenyl]-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine
CID 68665078
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
2-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 87535417

Frequently Asked Questions

What is the IUPAC name of 4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]-2-[3-[5-(2,2,2-trifluoroethylsulfanyl)tetrazol-1-yl]anilino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]-2-[3-[5-(2,2,2-trifluoroethylsulfanyl)tetrazol-1-yl]anilino]pyrimidine-5-carbonitrile (CID 67144895) is 4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]-2-[3-[5-(2,2,2-trifluoroethylsulfanyl)tetrazol-1-yl]anilino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]-2-[3-[5-(2,2,2-trifluoroethylsulfanyl)tetrazol-1-yl]anilino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]-2-[3-[5-(2,2,2-trifluoroethylsulfanyl)tetrazol-1-yl]anilino]pyrimidine-5-carbonitrile is CN1C(C)(C)CC(Nc2nc(Nc3cccc(-n4nnnc4SCC(F)(F)F)c3)ncc2C#N)CC1(C)C.
What is the InChIKey of 4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]-2-[3-[5-(2,2,2-trifluoroethylsulfanyl)tetrazol-1-yl]anilino]pyrimidine-5-carbonitrile?
The InChIKey is JTMPTRSTLPGBIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N10S/c1-22(2)10-17(11-23(3,4)36(22)5)30-19-15(12-28)13-29-20(32-19)31-16-7-6-8-18(9-16)37-21(33-34-35-37)38-14-24(25,26)27/h6-9,13,17H,10-11,14H2,1-5H3,(H2,29,30,31,32).
What are the key properties of 4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]-2-[3-[5-(2,2,2-trifluoroethylsulfanyl)tetrazol-1-yl]anilino]pyrimidine-5-carbonitrile?
4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]-2-[3-[5-(2,2,2-trifluoroethylsulfanyl)tetrazol-1-yl]anilino]pyrimidine-5-carbonitrile has a molecular weight of 546.63 g/mol, XLogP of 4.79, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]-2-[3-[5-(2,2,2-trifluoroethylsulfanyl)tetrazol-1-yl]anilino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 67144895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).