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

C29H34FN5OS — CID 68665906

IUPAC2-N-[3-(1-benzothiophen-2-yl)-4-methoxyphenyl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine
SMILESCOc1ccc(Nc2ncc(F)c(NC3CC(C)(C)N(C)C(C)(C)C3)n2)cc1-c1cc2ccccc2s1
InChIInChI=1S/C29H34FN5OS/c1-28(2)15-20(16-29(3,4)35(28)5)32-26-22(30)17-31-27(34-26)33-19-11-12-23(36-6)21(14-19)25-13-18-9-7-8-10-24(18)37-25/h7-14,17,20H,15-16H2,1-6H3,(H2,31,32,33,34)
InChIKeyKJQXFPGVJSHDEO-UHFFFAOYSA-N
MW519.69 g/mol
LogP7.31
Rot. Bonds6

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

2-N-[3-(1-benzothiophen-2-yl)-4-methoxyphenyl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine (PubChem CID 68665906) has the molecular formula C29H34FN5OS and a molecular weight of 519.69 g/mol. Its IUPAC name is 2-N-[3-(1-benzothiophen-2-yl)-4-methoxyphenyl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[3-(1-benzothiophen-2-yl)-4-methoxyphenyl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine
PubChem CID68665906
Molecular FormulaC29H34FN5OS
Molecular Weight519.69 g/mol
Exact Mass519.25
IUPAC Name2-N-[3-(1-benzothiophen-2-yl)-4-methoxyphenyl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine
SMILESCOc1ccc(Nc2ncc(F)c(NC3CC(C)(C)N(C)C(C)(C)C3)n2)cc1-c1cc2ccccc2s1
InChIInChI=1S/C29H34FN5OS/c1-28(2)15-20(16-29(3,4)35(28)5)32-26-22(30)17-31-27(34-26)33-19-11-12-23(36-6)21(14-19)25-13-18-9-7-8-10-24(18)37-25/h7-14,17,20H,15-16H2,1-6H3,(H2,31,32,33,34)
InChIKeyKJQXFPGVJSHDEO-UHFFFAOYSA-N
XLogP7.31
TPSA62.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.69
LogP ≤ 57.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 2-N-[3-(1-benzothiophen-2-yl)-4-methoxyphenyl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[3-(1-benzothiophen-2-yl)-4-methoxyphenyl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine (CID 68665906) is 2-N-[3-(1-benzothiophen-2-yl)-4-methoxyphenyl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[3-(1-benzothiophen-2-yl)-4-methoxyphenyl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[3-(1-benzothiophen-2-yl)-4-methoxyphenyl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine is COc1ccc(Nc2ncc(F)c(NC3CC(C)(C)N(C)C(C)(C)C3)n2)cc1-c1cc2ccccc2s1.
What is the InChIKey of 2-N-[3-(1-benzothiophen-2-yl)-4-methoxyphenyl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine?
The InChIKey is KJQXFPGVJSHDEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN5OS/c1-28(2)15-20(16-29(3,4)35(28)5)32-26-22(30)17-31-27(34-26)33-19-11-12-23(36-6)21(14-19)25-13-18-9-7-8-10-24(18)37-25/h7-14,17,20H,15-16H2,1-6H3,(H2,31,32,33,34).
What are the key properties of 2-N-[3-(1-benzothiophen-2-yl)-4-methoxyphenyl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine?
2-N-[3-(1-benzothiophen-2-yl)-4-methoxyphenyl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine has a molecular weight of 519.69 g/mol, XLogP of 7.31, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[3-(1-benzothiophen-2-yl)-4-methoxyphenyl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 68665906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).