4-[4-[3-[(2,6-difluorophenyl)sulfanylamino]-2-methoxyphenyl]-2-morpholin-4-yl-1,3-thiazol-5-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-2-amine

C32H28F2N6O4S2 — CID 89035205

IUPAC4-[4-[3-[(2,6-difluorophenyl)sulfanylamino]-2-methoxyphenyl]-2-morpholin-4-yl-1,3-thiazol-5-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-2-amine
SMILESCOc1c(NSc2c(F)cccc2F)cccc1-c1nc(N2CCOCC2)sc1-c1ccnc(Nc2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C32H28F2N6O4S2/c1-41-28-20(4-2-7-23(28)39-46-29-21(33)5-3-6-22(29)34)27-30(45-32(38-27)40-12-14-42-15-13-40)24-10-11-35-31(37-24)36-19-8-9-25-26(18-19)44-17-16-43-25/h2-11,18,39H,12-17H2,1H3,(H,35,36,37)
InChIKeyIHWVRDRFJGMAPE-UHFFFAOYSA-N
MW662.74 g/mol
LogP7.02
Rot. Bonds9

About 4-[4-[3-[(2,6-difluorophenyl)sulfanylamino]-2-methoxyphenyl]-2-morpholin-4-yl-1,3-thiazol-5-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-2-amine

4-[4-[3-[(2,6-difluorophenyl)sulfanylamino]-2-methoxyphenyl]-2-morpholin-4-yl-1,3-thiazol-5-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-2-amine (PubChem CID 89035205) has the molecular formula C32H28F2N6O4S2 and a molecular weight of 662.74 g/mol. Its IUPAC name is 4-[4-[3-[(2,6-difluorophenyl)sulfanylamino]-2-methoxyphenyl]-2-morpholin-4-yl-1,3-thiazol-5-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[4-[3-[(2,6-difluorophenyl)sulfanylamino]-2-methoxyphenyl]-2-morpholin-4-yl-1,3-thiazol-5-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-2-amine
PubChem CID89035205
Molecular FormulaC32H28F2N6O4S2
Molecular Weight662.74 g/mol
Exact Mass662.16
IUPAC Name4-[4-[3-[(2,6-difluorophenyl)sulfanylamino]-2-methoxyphenyl]-2-morpholin-4-yl-1,3-thiazol-5-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-2-amine
SMILESCOc1c(NSc2c(F)cccc2F)cccc1-c1nc(N2CCOCC2)sc1-c1ccnc(Nc2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C32H28F2N6O4S2/c1-41-28-20(4-2-7-23(28)39-46-29-21(33)5-3-6-22(29)34)27-30(45-32(38-27)40-12-14-42-15-13-40)24-10-11-35-31(37-24)36-19-8-9-25-26(18-19)44-17-16-43-25/h2-11,18,39H,12-17H2,1H3,(H,35,36,37)
InChIKeyIHWVRDRFJGMAPE-UHFFFAOYSA-N
XLogP7.02
TPSA102.89 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500662.74
LogP ≤ 57.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[(2,6-difluorophenyl)sulfanylamino]-2-methoxyphenyl]-2-morpholin-4-yl-1,3-thiazol-5-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-2-amine?
The IUPAC name of 4-[4-[3-[(2,6-difluorophenyl)sulfanylamino]-2-methoxyphenyl]-2-morpholin-4-yl-1,3-thiazol-5-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-2-amine (CID 89035205) is 4-[4-[3-[(2,6-difluorophenyl)sulfanylamino]-2-methoxyphenyl]-2-morpholin-4-yl-1,3-thiazol-5-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-2-amine.
What is the SMILES notation for 4-[4-[3-[(2,6-difluorophenyl)sulfanylamino]-2-methoxyphenyl]-2-morpholin-4-yl-1,3-thiazol-5-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-2-amine?
The canonical SMILES for 4-[4-[3-[(2,6-difluorophenyl)sulfanylamino]-2-methoxyphenyl]-2-morpholin-4-yl-1,3-thiazol-5-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-2-amine is COc1c(NSc2c(F)cccc2F)cccc1-c1nc(N2CCOCC2)sc1-c1ccnc(Nc2ccc3c(c2)OCCO3)n1.
What is the InChIKey of 4-[4-[3-[(2,6-difluorophenyl)sulfanylamino]-2-methoxyphenyl]-2-morpholin-4-yl-1,3-thiazol-5-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-2-amine?
The InChIKey is IHWVRDRFJGMAPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F2N6O4S2/c1-41-28-20(4-2-7-23(28)39-46-29-21(33)5-3-6-22(29)34)27-30(45-32(38-27)40-12-14-42-15-13-40)24-10-11-35-31(37-24)36-19-8-9-25-26(18-19)44-17-16-43-25/h2-11,18,39H,12-17H2,1H3,(H,35,36,37).
What are the key properties of 4-[4-[3-[(2,6-difluorophenyl)sulfanylamino]-2-methoxyphenyl]-2-morpholin-4-yl-1,3-thiazol-5-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-2-amine?
4-[4-[3-[(2,6-difluorophenyl)sulfanylamino]-2-methoxyphenyl]-2-morpholin-4-yl-1,3-thiazol-5-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-2-amine has a molecular weight of 662.74 g/mol, XLogP of 7.02, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-[(2,6-difluorophenyl)sulfanylamino]-2-methoxyphenyl]-2-morpholin-4-yl-1,3-thiazol-5-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-2-amine is sourced from PubChem (CID 89035205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).