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

C29H33FN6OS — CID 25175660

IUPAC5-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
SMILESCN1C(C)(C)CC(Nc2nc(Nc3nc(-c4ccc(Oc5ccccc5)cc4)cs3)ncc2F)CC1(C)C
InChIInChI=1S/C29H33FN6OS/c1-28(2)15-20(16-29(3,4)36(28)5)32-25-23(30)17-31-26(34-25)35-27-33-24(18-38-27)19-11-13-22(14-12-19)37-21-9-7-6-8-10-21/h6-14,17-18,20H,15-16H2,1-5H3,(H2,31,32,33,34,35)
InChIKeyZZVNUZMZIQPHBG-UHFFFAOYSA-N
MW532.69 g/mol
LogP7.34
Rot. Bonds7

About 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

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 (PubChem CID 25175660) has the molecular formula C29H33FN6OS and a molecular weight of 532.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID25175660
Molecular FormulaC29H33FN6OS
Molecular Weight532.69 g/mol
Exact Mass532.24
IUPAC Name5-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
SMILESCN1C(C)(C)CC(Nc2nc(Nc3nc(-c4ccc(Oc5ccccc5)cc4)cs3)ncc2F)CC1(C)C
InChIInChI=1S/C29H33FN6OS/c1-28(2)15-20(16-29(3,4)36(28)5)32-25-23(30)17-31-26(34-25)35-27-33-24(18-38-27)19-11-13-22(14-12-19)37-21-9-7-6-8-10-21/h6-14,17-18,20H,15-16H2,1-5H3,(H2,31,32,33,34,35)
InChIKeyZZVNUZMZIQPHBG-UHFFFAOYSA-N
XLogP7.34
TPSA75.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.69
LogP ≤ 57.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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-(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-[3-(2-methylpyrimidin-4-yl)phenyl]-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine
CID 68665102
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-[3,5-bis(2-methoxyethoxy)phenyl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine
CID 68664714
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
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-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine
CID 68665836
2-N-[3,5-difluoro-4-[1-(2-phenylmethoxyethyl)piperidin-4-yl]oxyphenyl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine
CID 68668905
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-(1,2,2,6,6-pentamethylpiperidin-4-yl)-2-N-[3-(2-propan-2-yltetrazol-5-yl)phenyl]pyrimidine-2,4-diamine
CID 67144127
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1C(C)(C)CC(Nc2nc(Nc3nc(-c4ccc(Oc5ccccc5)cc4)cs3)ncc2F)CC1(C)C.
What is the InChIKey of 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?
The InChIKey is ZZVNUZMZIQPHBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN6OS/c1-28(2)15-20(16-29(3,4)36(28)5)32-25-23(30)17-31-26(34-25)35-27-33-24(18-38-27)19-11-13-22(14-12-19)37-21-9-7-6-8-10-21/h6-14,17-18,20H,15-16H2,1-5H3,(H2,31,32,33,34,35).
What are the key properties of 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?
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 has a molecular weight of 532.69 g/mol, XLogP of 7.34, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 25175660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).