N-[1-[4-[3-[(2-chlorophenyl)sulfonylamino]-2,6-difluoroanilino]pyrido[3,2-d]pyrimidin-6-yl]benzimidazol-4-yl]morpholine-4-carboxamide

C31H24ClF2N9O4S — CID 166081541

IUPACN-[1-[4-[3-[(2-chlorophenyl)sulfonylamino]-2,6-difluoroanilino]pyrido[3,2-d]pyrimidin-6-yl]benzimidazol-4-yl]morpholine-4-carboxamide
SMILESO=C(Nc1cccc2c1ncn2-c1ccc2ncnc(Nc3c(F)ccc(NS(=O)(=O)c4ccccc4Cl)c3F)c2n1)N1CCOCC1
InChIInChI=1S/C31H24ClF2N9O4S/c32-18-4-1-2-7-24(18)48(45,46)41-20-9-8-19(33)27(26(20)34)40-30-29-21(35-16-36-30)10-11-25(39-29)43-17-37-28-22(5-3-6-23(28)43)38-31(44)42-12-14-47-15-13-42/h1-11,16-17,41H,12-15H2,(H,38,44)(H,35,36,40)
InChIKeyRZXFNDGFCGKMAH-UHFFFAOYSA-N
MW692.11 g/mol
LogP5.70
Rot. Bonds7

About N-[1-[4-[3-[(2-chlorophenyl)sulfonylamino]-2,6-difluoroanilino]pyrido[3,2-d]pyrimidin-6-yl]benzimidazol-4-yl]morpholine-4-carboxamide

N-[1-[4-[3-[(2-chlorophenyl)sulfonylamino]-2,6-difluoroanilino]pyrido[3,2-d]pyrimidin-6-yl]benzimidazol-4-yl]morpholine-4-carboxamide (PubChem CID 166081541) has the molecular formula C31H24ClF2N9O4S and a molecular weight of 692.11 g/mol. Its IUPAC name is N-[1-[4-[3-[(2-chlorophenyl)sulfonylamino]-2,6-difluoroanilino]pyrido[3,2-d]pyrimidin-6-yl]benzimidazol-4-yl]morpholine-4-carboxamide.

Molecular Properties

Compound NameN-[1-[4-[3-[(2-chlorophenyl)sulfonylamino]-2,6-difluoroanilino]pyrido[3,2-d]pyrimidin-6-yl]benzimidazol-4-yl]morpholine-4-carboxamide
PubChem CID166081541
Molecular FormulaC31H24ClF2N9O4S
Molecular Weight692.11 g/mol
Exact Mass691.13
IUPAC NameN-[1-[4-[3-[(2-chlorophenyl)sulfonylamino]-2,6-difluoroanilino]pyrido[3,2-d]pyrimidin-6-yl]benzimidazol-4-yl]morpholine-4-carboxamide
SMILESO=C(Nc1cccc2c1ncn2-c1ccc2ncnc(Nc3c(F)ccc(NS(=O)(=O)c4ccccc4Cl)c3F)c2n1)N1CCOCC1
InChIInChI=1S/C31H24ClF2N9O4S/c32-18-4-1-2-7-24(18)48(45,46)41-20-9-8-19(33)27(26(20)34)40-30-29-21(35-16-36-30)10-11-25(39-29)43-17-37-28-22(5-3-6-23(28)43)38-31(44)42-12-14-47-15-13-42/h1-11,16-17,41H,12-15H2,(H,38,44)(H,35,36,40)
InChIKeyRZXFNDGFCGKMAH-UHFFFAOYSA-N
XLogP5.70
TPSA156.26 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.11
LogP ≤ 55.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[3-[(2-chlorophenyl)sulfonylamino]-2,6-difluoroanilino]pyrido[3,2-d]pyrimidin-6-yl]benzimidazol-4-yl]morpholine-4-carboxamide?
The IUPAC name of N-[1-[4-[3-[(2-chlorophenyl)sulfonylamino]-2,6-difluoroanilino]pyrido[3,2-d]pyrimidin-6-yl]benzimidazol-4-yl]morpholine-4-carboxamide (CID 166081541) is N-[1-[4-[3-[(2-chlorophenyl)sulfonylamino]-2,6-difluoroanilino]pyrido[3,2-d]pyrimidin-6-yl]benzimidazol-4-yl]morpholine-4-carboxamide.
What is the SMILES notation for N-[1-[4-[3-[(2-chlorophenyl)sulfonylamino]-2,6-difluoroanilino]pyrido[3,2-d]pyrimidin-6-yl]benzimidazol-4-yl]morpholine-4-carboxamide?
The canonical SMILES for N-[1-[4-[3-[(2-chlorophenyl)sulfonylamino]-2,6-difluoroanilino]pyrido[3,2-d]pyrimidin-6-yl]benzimidazol-4-yl]morpholine-4-carboxamide is O=C(Nc1cccc2c1ncn2-c1ccc2ncnc(Nc3c(F)ccc(NS(=O)(=O)c4ccccc4Cl)c3F)c2n1)N1CCOCC1.
What is the InChIKey of N-[1-[4-[3-[(2-chlorophenyl)sulfonylamino]-2,6-difluoroanilino]pyrido[3,2-d]pyrimidin-6-yl]benzimidazol-4-yl]morpholine-4-carboxamide?
The InChIKey is RZXFNDGFCGKMAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24ClF2N9O4S/c32-18-4-1-2-7-24(18)48(45,46)41-20-9-8-19(33)27(26(20)34)40-30-29-21(35-16-36-30)10-11-25(39-29)43-17-37-28-22(5-3-6-23(28)43)38-31(44)42-12-14-47-15-13-42/h1-11,16-17,41H,12-15H2,(H,38,44)(H,35,36,40).
What are the key properties of N-[1-[4-[3-[(2-chlorophenyl)sulfonylamino]-2,6-difluoroanilino]pyrido[3,2-d]pyrimidin-6-yl]benzimidazol-4-yl]morpholine-4-carboxamide?
N-[1-[4-[3-[(2-chlorophenyl)sulfonylamino]-2,6-difluoroanilino]pyrido[3,2-d]pyrimidin-6-yl]benzimidazol-4-yl]morpholine-4-carboxamide has a molecular weight of 692.11 g/mol, XLogP of 5.70, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[3-[(2-chlorophenyl)sulfonylamino]-2,6-difluoroanilino]pyrido[3,2-d]pyrimidin-6-yl]benzimidazol-4-yl]morpholine-4-carboxamide is sourced from PubChem (CID 166081541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).