1-[4-[3-[(2,3-dichlorophenyl)sulfonylamino]-2,6-difluoroanilino]pyrido[3,2-d]pyrimidin-6-yl]-N-[2-(dimethylamino)ethyl]-N-methylpyrrole-3-sulfonamide

C28H26Cl2F2N8O4S2 — CID 166081419

IUPAC1-[4-[3-[(2,3-dichlorophenyl)sulfonylamino]-2,6-difluoroanilino]pyrido[3,2-d]pyrimidin-6-yl]-N-[2-(dimethylamino)ethyl]-N-methylpyrrole-3-sulfonamide
SMILESCN(C)CCN(C)S(=O)(=O)c1ccn(-c2ccc3ncnc(Nc4c(F)ccc(NS(=O)(=O)c5cccc(Cl)c5Cl)c4F)c3n2)c1
InChIInChI=1S/C28H26Cl2F2N8O4S2/c1-38(2)13-14-39(3)46(43,44)17-11-12-40(15-17)23-10-9-21-27(35-23)28(34-16-33-21)36-26-19(31)7-8-20(25(26)32)37-45(41,42)22-6-4-5-18(29)24(22)30/h4-12,15-16,37H,13-14H2,1-3H3,(H,33,34,36)
InChIKeyZTTHPSTVQJXJLU-UHFFFAOYSA-N
MW711.60 g/mol
LogP5.13
Rot. Bonds11

About 1-[4-[3-[(2,3-dichlorophenyl)sulfonylamino]-2,6-difluoroanilino]pyrido[3,2-d]pyrimidin-6-yl]-N-[2-(dimethylamino)ethyl]-N-methylpyrrole-3-sulfonamide

1-[4-[3-[(2,3-dichlorophenyl)sulfonylamino]-2,6-difluoroanilino]pyrido[3,2-d]pyrimidin-6-yl]-N-[2-(dimethylamino)ethyl]-N-methylpyrrole-3-sulfonamide (PubChem CID 166081419) has the molecular formula C28H26Cl2F2N8O4S2 and a molecular weight of 711.60 g/mol. Its IUPAC name is 1-[4-[3-[(2,3-dichlorophenyl)sulfonylamino]-2,6-difluoroanilino]pyrido[3,2-d]pyrimidin-6-yl]-N-[2-(dimethylamino)ethyl]-N-methylpyrrole-3-sulfonamide.

Molecular Properties

Compound Name1-[4-[3-[(2,3-dichlorophenyl)sulfonylamino]-2,6-difluoroanilino]pyrido[3,2-d]pyrimidin-6-yl]-N-[2-(dimethylamino)ethyl]-N-methylpyrrole-3-sulfonamide
PubChem CID166081419
Molecular FormulaC28H26Cl2F2N8O4S2
Molecular Weight711.60 g/mol
Exact Mass710.09
IUPAC Name1-[4-[3-[(2,3-dichlorophenyl)sulfonylamino]-2,6-difluoroanilino]pyrido[3,2-d]pyrimidin-6-yl]-N-[2-(dimethylamino)ethyl]-N-methylpyrrole-3-sulfonamide
SMILESCN(C)CCN(C)S(=O)(=O)c1ccn(-c2ccc3ncnc(Nc4c(F)ccc(NS(=O)(=O)c5cccc(Cl)c5Cl)c4F)c3n2)c1
InChIInChI=1S/C28H26Cl2F2N8O4S2/c1-38(2)13-14-39(3)46(43,44)17-11-12-40(15-17)23-10-9-21-27(35-23)28(34-16-33-21)36-26-19(31)7-8-20(25(26)32)37-45(41,42)22-6-4-5-18(29)24(22)30/h4-12,15-16,37H,13-14H2,1-3H3,(H,33,34,36)
InChIKeyZTTHPSTVQJXJLU-UHFFFAOYSA-N
XLogP5.13
TPSA142.42 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.60
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-[4-[3-[(2,3-dichlorophenyl)sulfonylamino]-2,6-difluoroanilino]pyrido[3,2-d]pyrimidin-6-yl]-N-[2-(dimethylamino)ethyl]-N-methylpyrrole-3-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[(2,3-dichlorophenyl)sulfonylamino]-2,6-difluoroanilino]pyrido[3,2-d]pyrimidin-6-yl]-N-[2-(dimethylamino)ethyl]-N-methylpyrrole-3-sulfonamide?
The IUPAC name of 1-[4-[3-[(2,3-dichlorophenyl)sulfonylamino]-2,6-difluoroanilino]pyrido[3,2-d]pyrimidin-6-yl]-N-[2-(dimethylamino)ethyl]-N-methylpyrrole-3-sulfonamide (CID 166081419) is 1-[4-[3-[(2,3-dichlorophenyl)sulfonylamino]-2,6-difluoroanilino]pyrido[3,2-d]pyrimidin-6-yl]-N-[2-(dimethylamino)ethyl]-N-methylpyrrole-3-sulfonamide.
What is the SMILES notation for 1-[4-[3-[(2,3-dichlorophenyl)sulfonylamino]-2,6-difluoroanilino]pyrido[3,2-d]pyrimidin-6-yl]-N-[2-(dimethylamino)ethyl]-N-methylpyrrole-3-sulfonamide?
The canonical SMILES for 1-[4-[3-[(2,3-dichlorophenyl)sulfonylamino]-2,6-difluoroanilino]pyrido[3,2-d]pyrimidin-6-yl]-N-[2-(dimethylamino)ethyl]-N-methylpyrrole-3-sulfonamide is CN(C)CCN(C)S(=O)(=O)c1ccn(-c2ccc3ncnc(Nc4c(F)ccc(NS(=O)(=O)c5cccc(Cl)c5Cl)c4F)c3n2)c1.
What is the InChIKey of 1-[4-[3-[(2,3-dichlorophenyl)sulfonylamino]-2,6-difluoroanilino]pyrido[3,2-d]pyrimidin-6-yl]-N-[2-(dimethylamino)ethyl]-N-methylpyrrole-3-sulfonamide?
The InChIKey is ZTTHPSTVQJXJLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26Cl2F2N8O4S2/c1-38(2)13-14-39(3)46(43,44)17-11-12-40(15-17)23-10-9-21-27(35-23)28(34-16-33-21)36-26-19(31)7-8-20(25(26)32)37-45(41,42)22-6-4-5-18(29)24(22)30/h4-12,15-16,37H,13-14H2,1-3H3,(H,33,34,36).
What are the key properties of 1-[4-[3-[(2,3-dichlorophenyl)sulfonylamino]-2,6-difluoroanilino]pyrido[3,2-d]pyrimidin-6-yl]-N-[2-(dimethylamino)ethyl]-N-methylpyrrole-3-sulfonamide?
1-[4-[3-[(2,3-dichlorophenyl)sulfonylamino]-2,6-difluoroanilino]pyrido[3,2-d]pyrimidin-6-yl]-N-[2-(dimethylamino)ethyl]-N-methylpyrrole-3-sulfonamide has a molecular weight of 711.60 g/mol, XLogP of 5.13, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[(2,3-dichlorophenyl)sulfonylamino]-2,6-difluoroanilino]pyrido[3,2-d]pyrimidin-6-yl]-N-[2-(dimethylamino)ethyl]-N-methylpyrrole-3-sulfonamide is sourced from PubChem (CID 166081419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).