N-(2-amino-2-oxoethyl)-4-fluoro-2-[[2-[2-methoxy-4-(1-propyl-3,6-dihydro-2H-pyridin-5-yl)anilino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide

C37H39FN8O5S — CID 59441989

IUPACN-(2-amino-2-oxoethyl)-4-fluoro-2-[[2-[2-methoxy-4-(1-propyl-3,6-dihydro-2H-pyridin-5-yl)anilino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide
SMILESCCCN1CCC=C(c2ccc(Nc3nc(Nc4cc(F)ccc4C(=O)NCC(N)=O)c4ccn(S(=O)(=O)c5ccc(C)cc5)c4n3)c(OC)c2)C1
InChIInChI=1S/C37H39FN8O5S/c1-4-16-45-17-5-6-25(22-45)24-9-14-30(32(19-24)51-3)42-37-43-34(41-31-20-26(38)10-13-28(31)36(48)40-21-33(39)47)29-15-18-46(35(29)44-37)52(49,50)27-11-7-23(2)8-12-27/h6-15,18-20H,4-5,16-17,21-22H2,1-3H3,(H2,39,47)(H,40,48)(H2,41,42,43,44)
InChIKeyKZNLFUJAYPKGAH-UHFFFAOYSA-N
MW726.84 g/mol
LogP5.33
Rot. Bonds13

About N-(2-amino-2-oxoethyl)-4-fluoro-2-[[2-[2-methoxy-4-(1-propyl-3,6-dihydro-2H-pyridin-5-yl)anilino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide

N-(2-amino-2-oxoethyl)-4-fluoro-2-[[2-[2-methoxy-4-(1-propyl-3,6-dihydro-2H-pyridin-5-yl)anilino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide (PubChem CID 59441989) has the molecular formula C37H39FN8O5S and a molecular weight of 726.84 g/mol. Its IUPAC name is N-(2-amino-2-oxoethyl)-4-fluoro-2-[[2-[2-methoxy-4-(1-propyl-3,6-dihydro-2H-pyridin-5-yl)anilino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide.

Molecular Properties

Compound NameN-(2-amino-2-oxoethyl)-4-fluoro-2-[[2-[2-methoxy-4-(1-propyl-3,6-dihydro-2H-pyridin-5-yl)anilino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide
PubChem CID59441989
Molecular FormulaC37H39FN8O5S
Molecular Weight726.84 g/mol
Exact Mass726.27
IUPAC NameN-(2-amino-2-oxoethyl)-4-fluoro-2-[[2-[2-methoxy-4-(1-propyl-3,6-dihydro-2H-pyridin-5-yl)anilino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide
SMILESCCCN1CCC=C(c2ccc(Nc3nc(Nc4cc(F)ccc4C(=O)NCC(N)=O)c4ccn(S(=O)(=O)c5ccc(C)cc5)c4n3)c(OC)c2)C1
InChIInChI=1S/C37H39FN8O5S/c1-4-16-45-17-5-6-25(22-45)24-9-14-30(32(19-24)51-3)42-37-43-34(41-31-20-26(38)10-13-28(31)36(48)40-21-33(39)47)29-15-18-46(35(29)44-37)52(49,50)27-11-7-23(2)8-12-27/h6-15,18-20H,4-5,16-17,21-22H2,1-3H3,(H2,39,47)(H,40,48)(H2,41,42,43,44)
InChIKeyKZNLFUJAYPKGAH-UHFFFAOYSA-N
XLogP5.33
TPSA173.57 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500726.84
LogP ≤ 55.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze N-(2-amino-2-oxoethyl)-4-fluoro-2-[[2-[2-methoxy-4-(1-propyl-3,6-dihydro-2H-pyridin-5-yl)anilino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-oxoethyl)-4-fluoro-2-[[2-[2-methoxy-4-(1-propyl-3,6-dihydro-2H-pyridin-5-yl)anilino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide?
The IUPAC name of N-(2-amino-2-oxoethyl)-4-fluoro-2-[[2-[2-methoxy-4-(1-propyl-3,6-dihydro-2H-pyridin-5-yl)anilino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide (CID 59441989) is N-(2-amino-2-oxoethyl)-4-fluoro-2-[[2-[2-methoxy-4-(1-propyl-3,6-dihydro-2H-pyridin-5-yl)anilino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide.
What is the SMILES notation for N-(2-amino-2-oxoethyl)-4-fluoro-2-[[2-[2-methoxy-4-(1-propyl-3,6-dihydro-2H-pyridin-5-yl)anilino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide?
The canonical SMILES for N-(2-amino-2-oxoethyl)-4-fluoro-2-[[2-[2-methoxy-4-(1-propyl-3,6-dihydro-2H-pyridin-5-yl)anilino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide is CCCN1CCC=C(c2ccc(Nc3nc(Nc4cc(F)ccc4C(=O)NCC(N)=O)c4ccn(S(=O)(=O)c5ccc(C)cc5)c4n3)c(OC)c2)C1.
What is the InChIKey of N-(2-amino-2-oxoethyl)-4-fluoro-2-[[2-[2-methoxy-4-(1-propyl-3,6-dihydro-2H-pyridin-5-yl)anilino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide?
The InChIKey is KZNLFUJAYPKGAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39FN8O5S/c1-4-16-45-17-5-6-25(22-45)24-9-14-30(32(19-24)51-3)42-37-43-34(41-31-20-26(38)10-13-28(31)36(48)40-21-33(39)47)29-15-18-46(35(29)44-37)52(49,50)27-11-7-23(2)8-12-27/h6-15,18-20H,4-5,16-17,21-22H2,1-3H3,(H2,39,47)(H,40,48)(H2,41,42,43,44).
What are the key properties of N-(2-amino-2-oxoethyl)-4-fluoro-2-[[2-[2-methoxy-4-(1-propyl-3,6-dihydro-2H-pyridin-5-yl)anilino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide?
N-(2-amino-2-oxoethyl)-4-fluoro-2-[[2-[2-methoxy-4-(1-propyl-3,6-dihydro-2H-pyridin-5-yl)anilino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide has a molecular weight of 726.84 g/mol, XLogP of 5.33, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-oxoethyl)-4-fluoro-2-[[2-[2-methoxy-4-(1-propyl-3,6-dihydro-2H-pyridin-5-yl)anilino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide is sourced from PubChem (CID 59441989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).