3-[[1-[4-[2,6-difluoro-3-[(3-fluoro-2-methylphenyl)sulfanylamino]anilino]pyrido[3,2-d]pyrimidin-6-yl]benzimidazol-4-yl]-(3-hydroxypropyl)amino]propan-1-ol

C33H31F3N8O2S — CID 166081629

IUPAC3-[[1-[4-[2,6-difluoro-3-[(3-fluoro-2-methylphenyl)sulfanylamino]anilino]pyrido[3,2-d]pyrimidin-6-yl]benzimidazol-4-yl]-(3-hydroxypropyl)amino]propan-1-ol
SMILESCc1c(F)cccc1SNc1ccc(F)c(Nc2ncnc3ccc(-n4cnc5c(N(CCCO)CCCO)cccc54)nc23)c1F
InChIInChI=1S/C33H31F3N8O2S/c1-20-21(34)6-2-9-27(20)47-42-23-11-10-22(35)30(29(23)36)41-33-31-24(37-18-38-33)12-13-28(40-31)44-19-39-32-25(7-3-8-26(32)44)43(14-4-16-45)15-5-17-46/h2-3,6-13,18-19,42,45-46H,4-5,14-17H2,1H3,(H,37,38,41)
InChIKeyYYLLAXJOPXNXDU-UHFFFAOYSA-N
MW660.73 g/mol
LogP6.52
Rot. Bonds13

About 3-[[1-[4-[2,6-difluoro-3-[(3-fluoro-2-methylphenyl)sulfanylamino]anilino]pyrido[3,2-d]pyrimidin-6-yl]benzimidazol-4-yl]-(3-hydroxypropyl)amino]propan-1-ol

3-[[1-[4-[2,6-difluoro-3-[(3-fluoro-2-methylphenyl)sulfanylamino]anilino]pyrido[3,2-d]pyrimidin-6-yl]benzimidazol-4-yl]-(3-hydroxypropyl)amino]propan-1-ol (PubChem CID 166081629) has the molecular formula C33H31F3N8O2S and a molecular weight of 660.73 g/mol. Its IUPAC name is 3-[[1-[4-[2,6-difluoro-3-[(3-fluoro-2-methylphenyl)sulfanylamino]anilino]pyrido[3,2-d]pyrimidin-6-yl]benzimidazol-4-yl]-(3-hydroxypropyl)amino]propan-1-ol.

Molecular Properties

Compound Name3-[[1-[4-[2,6-difluoro-3-[(3-fluoro-2-methylphenyl)sulfanylamino]anilino]pyrido[3,2-d]pyrimidin-6-yl]benzimidazol-4-yl]-(3-hydroxypropyl)amino]propan-1-ol
PubChem CID166081629
Molecular FormulaC33H31F3N8O2S
Molecular Weight660.73 g/mol
Exact Mass660.22
IUPAC Name3-[[1-[4-[2,6-difluoro-3-[(3-fluoro-2-methylphenyl)sulfanylamino]anilino]pyrido[3,2-d]pyrimidin-6-yl]benzimidazol-4-yl]-(3-hydroxypropyl)amino]propan-1-ol
SMILESCc1c(F)cccc1SNc1ccc(F)c(Nc2ncnc3ccc(-n4cnc5c(N(CCCO)CCCO)cccc54)nc23)c1F
InChIInChI=1S/C33H31F3N8O2S/c1-20-21(34)6-2-9-27(20)47-42-23-11-10-22(35)30(29(23)36)41-33-31-24(37-18-38-33)12-13-28(40-31)44-19-39-32-25(7-3-8-26(32)44)43(14-4-16-45)15-5-17-46/h2-3,6-13,18-19,42,45-46H,4-5,14-17H2,1H3,(H,37,38,41)
InChIKeyYYLLAXJOPXNXDU-UHFFFAOYSA-N
XLogP6.52
TPSA124.25 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500660.73
LogP ≤ 56.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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 3-[[1-[4-[2,6-difluoro-3-[(3-fluoro-2-methylphenyl)sulfanylamino]anilino]pyrido[3,2-d]pyrimidin-6-yl]benzimidazol-4-yl]-(3-hydroxypropyl)amino]propan-1-ol?
The IUPAC name of 3-[[1-[4-[2,6-difluoro-3-[(3-fluoro-2-methylphenyl)sulfanylamino]anilino]pyrido[3,2-d]pyrimidin-6-yl]benzimidazol-4-yl]-(3-hydroxypropyl)amino]propan-1-ol (CID 166081629) is 3-[[1-[4-[2,6-difluoro-3-[(3-fluoro-2-methylphenyl)sulfanylamino]anilino]pyrido[3,2-d]pyrimidin-6-yl]benzimidazol-4-yl]-(3-hydroxypropyl)amino]propan-1-ol.
What is the SMILES notation for 3-[[1-[4-[2,6-difluoro-3-[(3-fluoro-2-methylphenyl)sulfanylamino]anilino]pyrido[3,2-d]pyrimidin-6-yl]benzimidazol-4-yl]-(3-hydroxypropyl)amino]propan-1-ol?
The canonical SMILES for 3-[[1-[4-[2,6-difluoro-3-[(3-fluoro-2-methylphenyl)sulfanylamino]anilino]pyrido[3,2-d]pyrimidin-6-yl]benzimidazol-4-yl]-(3-hydroxypropyl)amino]propan-1-ol is Cc1c(F)cccc1SNc1ccc(F)c(Nc2ncnc3ccc(-n4cnc5c(N(CCCO)CCCO)cccc54)nc23)c1F.
What is the InChIKey of 3-[[1-[4-[2,6-difluoro-3-[(3-fluoro-2-methylphenyl)sulfanylamino]anilino]pyrido[3,2-d]pyrimidin-6-yl]benzimidazol-4-yl]-(3-hydroxypropyl)amino]propan-1-ol?
The InChIKey is YYLLAXJOPXNXDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31F3N8O2S/c1-20-21(34)6-2-9-27(20)47-42-23-11-10-22(35)30(29(23)36)41-33-31-24(37-18-38-33)12-13-28(40-31)44-19-39-32-25(7-3-8-26(32)44)43(14-4-16-45)15-5-17-46/h2-3,6-13,18-19,42,45-46H,4-5,14-17H2,1H3,(H,37,38,41).
What are the key properties of 3-[[1-[4-[2,6-difluoro-3-[(3-fluoro-2-methylphenyl)sulfanylamino]anilino]pyrido[3,2-d]pyrimidin-6-yl]benzimidazol-4-yl]-(3-hydroxypropyl)amino]propan-1-ol?
3-[[1-[4-[2,6-difluoro-3-[(3-fluoro-2-methylphenyl)sulfanylamino]anilino]pyrido[3,2-d]pyrimidin-6-yl]benzimidazol-4-yl]-(3-hydroxypropyl)amino]propan-1-ol has a molecular weight of 660.73 g/mol, XLogP of 6.52, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[4-[2,6-difluoro-3-[(3-fluoro-2-methylphenyl)sulfanylamino]anilino]pyrido[3,2-d]pyrimidin-6-yl]benzimidazol-4-yl]-(3-hydroxypropyl)amino]propan-1-ol is sourced from PubChem (CID 166081629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).