2-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine

C25H31FN6O2S — CID 25175959

IUPAC2-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine
SMILESCN1C(C)(C)CC(Nc2nc(Nc3nc(-c4ccc5c(c4)OCCO5)cs3)ncc2F)CC1(C)C
InChIInChI=1S/C25H31FN6O2S/c1-24(2)11-16(12-25(3,4)32(24)5)28-21-17(26)13-27-22(30-21)31-23-29-18(14-35-23)15-6-7-19-20(10-15)34-9-8-33-19/h6-7,10,13-14,16H,8-9,11-12H2,1-5H3,(H2,27,28,29,30,31)
InChIKeyUFRVTIYCOWAQKI-UHFFFAOYSA-N
MW498.63 g/mol
LogP5.32
Rot. Bonds5

About 2-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine

2-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine (PubChem CID 25175959) has the molecular formula C25H31FN6O2S and a molecular weight of 498.63 g/mol. Its IUPAC name is 2-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine
PubChem CID25175959
Molecular FormulaC25H31FN6O2S
Molecular Weight498.63 g/mol
Exact Mass498.22
IUPAC Name2-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine
SMILESCN1C(C)(C)CC(Nc2nc(Nc3nc(-c4ccc5c(c4)OCCO5)cs3)ncc2F)CC1(C)C
InChIInChI=1S/C25H31FN6O2S/c1-24(2)11-16(12-25(3,4)32(24)5)28-21-17(26)13-27-22(30-21)31-23-29-18(14-35-23)15-6-7-19-20(10-15)34-9-8-33-19/h6-7,10,13-14,16H,8-9,11-12H2,1-5H3,(H2,27,28,29,30,31)
InChIKeyUFRVTIYCOWAQKI-UHFFFAOYSA-N
XLogP5.32
TPSA84.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.63
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-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-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine (CID 25175959) is 2-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine is CN1C(C)(C)CC(Nc2nc(Nc3nc(-c4ccc5c(c4)OCCO5)cs3)ncc2F)CC1(C)C.
What is the InChIKey of 2-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine?
The InChIKey is UFRVTIYCOWAQKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN6O2S/c1-24(2)11-16(12-25(3,4)32(24)5)28-21-17(26)13-27-22(30-21)31-23-29-18(14-35-23)15-6-7-19-20(10-15)34-9-8-33-19/h6-7,10,13-14,16H,8-9,11-12H2,1-5H3,(H2,27,28,29,30,31).
What are the key properties of 2-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine?
2-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine has a molecular weight of 498.63 g/mol, XLogP of 5.32, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 25175959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).