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

C22H30FN9S — CID 68665794

IUPAC5-fluoro-2-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine
SMILESCSc1nnnn1-c1cccc(Nc2ncc(F)c(NC3CC(C)(C)N(C)C(C)(C)C3)n2)c1
InChIInChI=1S/C22H30FN9S/c1-21(2)11-15(12-22(3,4)31(21)5)25-18-17(23)13-24-19(27-18)26-14-8-7-9-16(10-14)32-20(33-6)28-29-30-32/h7-10,13,15H,11-12H2,1-6H3,(H2,24,25,26,27)
InChIKeyCKMHQAUWYOFYBA-UHFFFAOYSA-N
MW471.61 g/mol
LogP4.12
Rot. Bonds6

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

5-fluoro-2-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine (PubChem CID 68665794) has the molecular formula C22H30FN9S and a molecular weight of 471.61 g/mol. Its IUPAC name is 5-fluoro-2-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-fluoro-2-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine
PubChem CID68665794
Molecular FormulaC22H30FN9S
Molecular Weight471.61 g/mol
Exact Mass471.23
IUPAC Name5-fluoro-2-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine
SMILESCSc1nnnn1-c1cccc(Nc2ncc(F)c(NC3CC(C)(C)N(C)C(C)(C)C3)n2)c1
InChIInChI=1S/C22H30FN9S/c1-21(2)11-15(12-22(3,4)31(21)5)25-18-17(23)13-24-19(27-18)26-14-8-7-9-16(10-14)32-20(33-6)28-29-30-32/h7-10,13,15H,11-12H2,1-6H3,(H2,24,25,26,27)
InChIKeyCKMHQAUWYOFYBA-UHFFFAOYSA-N
XLogP4.12
TPSA96.68 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.61
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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
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-[3-(2-propan-2-yltetrazol-5-yl)phenyl]pyrimidine-2,4-diamine
CID 67144127
5-fluoro-2-N-[3-(2-methylpyrimidin-4-yl)phenyl]-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine
CID 68665102
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
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
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-chloro-4-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]benzonitrile
CID 68666219
5-fluoro-2-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine
CID 68665924
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
5-fluoro-2-N-[3-(5-methyltetrazol-1-yl)-4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine
CID 46865954

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine?
The IUPAC name of 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) is 5-fluoro-2-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-fluoro-2-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-fluoro-2-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine is CSc1nnnn1-c1cccc(Nc2ncc(F)c(NC3CC(C)(C)N(C)C(C)(C)C3)n2)c1.
What is the InChIKey of 5-fluoro-2-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine?
The InChIKey is CKMHQAUWYOFYBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FN9S/c1-21(2)11-15(12-22(3,4)31(21)5)25-18-17(23)13-24-19(27-18)26-14-8-7-9-16(10-14)32-20(33-6)28-29-30-32/h7-10,13,15H,11-12H2,1-6H3,(H2,24,25,26,27).
What are the key properties of 5-fluoro-2-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine?
5-fluoro-2-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine has a molecular weight of 471.61 g/mol, XLogP of 4.12, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 68665794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).