5-fluoro-2-N-[3-fluoro-5-(1-methyltetrazol-5-yl)-4-propan-2-yloxyphenyl]-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-2,4-diamine

C24H33F2N9O — CID 67144892

IUPAC5-fluoro-2-N-[3-fluoro-5-(1-methyltetrazol-5-yl)-4-propan-2-yloxyphenyl]-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-2,4-diamine
SMILESCC(C)Oc1c(F)cc(Nc2ncc(F)c(NC3CC(C)(C)NC(C)(C)C3)n2)cc1-c1nnnn1C
InChIInChI=1S/C24H33F2N9O/c1-13(2)36-19-16(21-31-33-34-35(21)7)8-14(9-17(19)25)29-22-27-12-18(26)20(30-22)28-15-10-23(3,4)32-24(5,6)11-15/h8-9,12-13,15,32H,10-11H2,1-7H3,(H2,27,28,29,30)
InChIKeyNQRHUZBTKHRIRH-UHFFFAOYSA-N
MW501.59 g/mol
LogP4.20
Rot. Bonds7

About 5-fluoro-2-N-[3-fluoro-5-(1-methyltetrazol-5-yl)-4-propan-2-yloxyphenyl]-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-2,4-diamine

5-fluoro-2-N-[3-fluoro-5-(1-methyltetrazol-5-yl)-4-propan-2-yloxyphenyl]-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-2,4-diamine (PubChem CID 67144892) has the molecular formula C24H33F2N9O and a molecular weight of 501.59 g/mol. Its IUPAC name is 5-fluoro-2-N-[3-fluoro-5-(1-methyltetrazol-5-yl)-4-propan-2-yloxyphenyl]-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-fluoro-2-N-[3-fluoro-5-(1-methyltetrazol-5-yl)-4-propan-2-yloxyphenyl]-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-2,4-diamine
PubChem CID67144892
Molecular FormulaC24H33F2N9O
Molecular Weight501.59 g/mol
Exact Mass501.28
IUPAC Name5-fluoro-2-N-[3-fluoro-5-(1-methyltetrazol-5-yl)-4-propan-2-yloxyphenyl]-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-2,4-diamine
SMILESCC(C)Oc1c(F)cc(Nc2ncc(F)c(NC3CC(C)(C)NC(C)(C)C3)n2)cc1-c1nnnn1C
InChIInChI=1S/C24H33F2N9O/c1-13(2)36-19-16(21-31-33-34-35(21)7)8-14(9-17(19)25)29-22-27-12-18(26)20(30-22)28-15-10-23(3,4)32-24(5,6)11-15/h8-9,12-13,15,32H,10-11H2,1-7H3,(H2,27,28,29,30)
InChIKeyNQRHUZBTKHRIRH-UHFFFAOYSA-N
XLogP4.20
TPSA114.70 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.59
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

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
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
CID 46830077
1-[5-[[5-fluoro-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]-2-methyl-3-(trifluoromethyl)phenyl]-4-methyltetrazol-5-one
CID 53239180
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
2-N-(5-amino-4-cyclopropyl-2-fluorophenyl)-5-fluoro-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-2,4-diamine
CID 66683871
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
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-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
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-(2,2,6,6-tetramethylpiperidin-4-yl)-2-N-[3-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]pyrimidine-2,4-diamine
CID 46865741
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
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 5-fluoro-2-N-[3-fluoro-5-(1-methyltetrazol-5-yl)-4-propan-2-yloxyphenyl]-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-2,4-diamine?
The IUPAC name of 5-fluoro-2-N-[3-fluoro-5-(1-methyltetrazol-5-yl)-4-propan-2-yloxyphenyl]-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-2,4-diamine (CID 67144892) is 5-fluoro-2-N-[3-fluoro-5-(1-methyltetrazol-5-yl)-4-propan-2-yloxyphenyl]-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-fluoro-2-N-[3-fluoro-5-(1-methyltetrazol-5-yl)-4-propan-2-yloxyphenyl]-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-fluoro-2-N-[3-fluoro-5-(1-methyltetrazol-5-yl)-4-propan-2-yloxyphenyl]-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-2,4-diamine is CC(C)Oc1c(F)cc(Nc2ncc(F)c(NC3CC(C)(C)NC(C)(C)C3)n2)cc1-c1nnnn1C.
What is the InChIKey of 5-fluoro-2-N-[3-fluoro-5-(1-methyltetrazol-5-yl)-4-propan-2-yloxyphenyl]-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-2,4-diamine?
The InChIKey is NQRHUZBTKHRIRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33F2N9O/c1-13(2)36-19-16(21-31-33-34-35(21)7)8-14(9-17(19)25)29-22-27-12-18(26)20(30-22)28-15-10-23(3,4)32-24(5,6)11-15/h8-9,12-13,15,32H,10-11H2,1-7H3,(H2,27,28,29,30).
What are the key properties of 5-fluoro-2-N-[3-fluoro-5-(1-methyltetrazol-5-yl)-4-propan-2-yloxyphenyl]-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-2,4-diamine?
5-fluoro-2-N-[3-fluoro-5-(1-methyltetrazol-5-yl)-4-propan-2-yloxyphenyl]-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-2,4-diamine has a molecular weight of 501.59 g/mol, XLogP of 4.20, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-N-[3-fluoro-5-(1-methyltetrazol-5-yl)-4-propan-2-yloxyphenyl]-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 67144892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).