1-[3-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]phenyl]-4-methyltetrazol-5-one

C22H30FN9O — CID 53237353

IUPAC1-[3-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]phenyl]-4-methyltetrazol-5-one
SMILESCN1C(C)(C)CC(Nc2nc(Nc3cccc(-n4nnn(C)c4=O)c3)ncc2F)CC1(C)C
InChIInChI=1S/C22H30FN9O/c1-21(2)11-15(12-22(3,4)31(21)6)25-18-17(23)13-24-19(27-18)26-14-8-7-9-16(10-14)32-20(33)30(5)28-29-32/h7-10,13,15H,11-12H2,1-6H3,(H2,24,25,26,27)
InChIKeyRTDHXYXPTWPPFF-UHFFFAOYSA-N
MW455.54 g/mol
LogP2.70
Rot. Bonds5

About 1-[3-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]phenyl]-4-methyltetrazol-5-one

1-[3-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]phenyl]-4-methyltetrazol-5-one (PubChem CID 53237353) has the molecular formula C22H30FN9O and a molecular weight of 455.54 g/mol. Its IUPAC name is 1-[3-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]phenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[3-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]phenyl]-4-methyltetrazol-5-one
PubChem CID53237353
Molecular FormulaC22H30FN9O
Molecular Weight455.54 g/mol
Exact Mass455.26
IUPAC Name1-[3-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]phenyl]-4-methyltetrazol-5-one
SMILESCN1C(C)(C)CC(Nc2nc(Nc3cccc(-n4nnn(C)c4=O)c3)ncc2F)CC1(C)C
InChIInChI=1S/C22H30FN9O/c1-21(2)11-15(12-22(3,4)31(21)6)25-18-17(23)13-24-19(27-18)26-14-8-7-9-16(10-14)32-20(33)30(5)28-29-32/h7-10,13,15H,11-12H2,1-6H3,(H2,24,25,26,27)
InChIKeyRTDHXYXPTWPPFF-UHFFFAOYSA-N
XLogP2.70
TPSA105.79 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-[3-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]phenyl]-4-methyltetrazol-5-one 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
3-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]benzamide
CID 68665074
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
methyl 5-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]-2-methyl-3-(4-methyl-5-oxotetrazol-1-yl)benzoate
CID 53239614
3-[[5-fluoro-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]-5-(4-methyl-5-oxotetrazol-1-yl)benzonitrile
CID 53239177
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-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-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)-2-N-[3-(1,2,4-triazol-1-yl)phenyl]pyrimidine-2,4-diamine
CID 46865948
1-ethyl-6-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]-3,4-dihydroquinolin-2-one
CID 68666420

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]phenyl]-4-methyltetrazol-5-one?
The IUPAC name of 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) is 1-[3-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]phenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[3-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]phenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[3-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]phenyl]-4-methyltetrazol-5-one is CN1C(C)(C)CC(Nc2nc(Nc3cccc(-n4nnn(C)c4=O)c3)ncc2F)CC1(C)C.
What is the InChIKey of 1-[3-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]phenyl]-4-methyltetrazol-5-one?
The InChIKey is RTDHXYXPTWPPFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FN9O/c1-21(2)11-15(12-22(3,4)31(21)6)25-18-17(23)13-24-19(27-18)26-14-8-7-9-16(10-14)32-20(33)30(5)28-29-32/h7-10,13,15H,11-12H2,1-6H3,(H2,24,25,26,27).
What are the key properties of 1-[3-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]phenyl]-4-methyltetrazol-5-one?
1-[3-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]phenyl]-4-methyltetrazol-5-one has a molecular weight of 455.54 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]phenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 53237353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).