N-(2-aminoethyl)-3-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propanamide;N-benzyl-7-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-2-amine;1-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]pentan-1-one

C70H73N15O8 — CID 123923226

IUPACN-(2-aminoethyl)-3-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propanamide;N-benzyl-7-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-2-amine;1-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]pentan-1-one
SMILESCCCCC(=O)c1cccc(-n2ccc3cnc(Nc4cc(OC)c(OC)c(OC)c4)nc32)c1.COc1cc(Nc2ncc3ccn(-c4cccc(CCC(=O)NCCN)c4)c3n2)cc(OC)c1OC.c1ccc(CNc2ncc3ccn(-c4ccccn4)c3n2)cc1
InChIInChI=1S/C26H30N6O4.C26H28N4O4.C18H15N5/c1-34-21-14-19(15-22(35-2)24(21)36-3)30-26-29-16-18-9-12-32(25(18)31-26)20-6-4-5-17(13-20)7-8-23(33)28-11-10-27;1-5-6-10-21(31)17-8-7-9-20(13-17)30-12-11-18-16-27-26(29-25(18)30)28-19-14-22(32-2)24(34-4)23(15-19)33-3;1-2-6-14(7-3-1)12-20-18-21-13-15-9-11-23(17(15)22-18)16-8-4-5-10-19-16/h4-6,9,12-16H,7-8,10-11,27H2,1-3H3,(H,28,33)(H,29,30,31);7-9,11-16H,5-6,10H2,1-4H3,(H,27,28,29);1-11,13H,12H2,(H,20,21,22)
InChIKeyOWXXLPZSDXHNSW-UHFFFAOYSA-N
MW1252.45 g/mol
LogP12.19
Rot. Bonds25

About N-(2-aminoethyl)-3-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propanamide;N-benzyl-7-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-2-amine;1-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]pentan-1-one

N-(2-aminoethyl)-3-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propanamide;N-benzyl-7-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-2-amine;1-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]pentan-1-one (PubChem CID 123923226) has the molecular formula C70H73N15O8 and a molecular weight of 1252.45 g/mol. Its IUPAC name is N-(2-aminoethyl)-3-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propanamide;N-benzyl-7-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-2-amine;1-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]pentan-1-one.

Molecular Properties

Compound NameN-(2-aminoethyl)-3-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propanamide;N-benzyl-7-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-2-amine;1-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]pentan-1-one
PubChem CID123923226
Molecular FormulaC70H73N15O8
Molecular Weight1252.45 g/mol
Exact Mass1251.58
IUPAC NameN-(2-aminoethyl)-3-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propanamide;N-benzyl-7-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-2-amine;1-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]pentan-1-one
SMILESCCCCC(=O)c1cccc(-n2ccc3cnc(Nc4cc(OC)c(OC)c(OC)c4)nc32)c1.COc1cc(Nc2ncc3ccn(-c4cccc(CCC(=O)NCCN)c4)c3n2)cc(OC)c1OC.c1ccc(CNc2ncc3ccn(-c4ccccn4)c3n2)cc1
InChIInChI=1S/C26H30N6O4.C26H28N4O4.C18H15N5/c1-34-21-14-19(15-22(35-2)24(21)36-3)30-26-29-16-18-9-12-32(25(18)31-26)20-6-4-5-17(13-20)7-8-23(33)28-11-10-27;1-5-6-10-21(31)17-8-7-9-20(13-17)30-12-11-18-16-27-26(29-25(18)30)28-19-14-22(32-2)24(34-4)23(15-19)33-3;1-2-6-14(7-3-1)12-20-18-21-13-15-9-11-23(17(15)22-18)16-8-4-5-10-19-16/h4-6,9,12-16H,7-8,10-11,27H2,1-3H3,(H,28,33)(H,29,30,31);7-9,11-16H,5-6,10H2,1-4H3,(H,27,28,29);1-11,13H,12H2,(H,20,21,22)
InChIKeyOWXXLPZSDXHNSW-UHFFFAOYSA-N
XLogP12.19
TPSA268.68 Ų
H-Bond Donors5
H-Bond Acceptors22
Rotatable Bonds25
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001252.45
LogP ≤ 512.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1022

Analyze N-(2-aminoethyl)-3-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propanamide;N-benzyl-7-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-2-amine;1-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]pentan-1-one with MolForge

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Related Compounds

N-(4-phenoxy-phenyl)-3-{3-[4-(3,4,5-trimethoxy-phenylamino)-[1,3,5]triazin-2-yl]-pyridin-2-ylamino}benzamide
CID 10233129
N-(2-(dimethylamino)ethyl)-3-(3-(2-(3,4,5-trimethoxyphenylamino)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)phenyl)propanamide
CID 11203157
N-isobutyl-3-(3-(2-(3,4,5-trimethoxyphenylamino)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)phenyl)propanamide
CID 11214263
N-(2-acetamidoethyl)-3-(2-(3,4,5-trimethoxyphenylamino)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)benzamide
CID 11352629
N-cyclopropyl-2-(3-(2-(3,4,5-trimethoxyphenylamino)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)phenyl)acetamide
CID 11363473
N-(3-(dimethylamino)propyl)-3-(2-(3,4,5-trimethoxyphenylamino)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)benzamide
CID 11397993
N-methyl-2-(2-(3,4,5-trimethoxyphenylamino)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)benzamide
CID 11419098
N-(2-(dimethylamino)ethyl)-3-(2-(3,4,5-trimethoxyphenylamino)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)benzamide
CID 11443236
N-(2-(pyrrolidin-1-yl)ethyl)-3-(2-(3,4,5-trimethoxyphenylamino)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)benzamide
CID 11443737
N-(2-aminoethyl)-3-(2-(3,4,5-trimethoxyphenylamino)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)benzamide
CID 11465388
N-(4-(dimethylamino)butyl)-3-(2-(3,4,5-trimethoxyphenylamino)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)benzamide
CID 44410982
N-(2-hydroxyethyl)-3-(2-(3,4,5-trimethoxyphenylamino)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)benzamide
CID 44410983

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-3-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propanamide;N-benzyl-7-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-2-amine;1-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]pentan-1-one?
The IUPAC name of N-(2-aminoethyl)-3-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propanamide;N-benzyl-7-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-2-amine;1-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]pentan-1-one (CID 123923226) is N-(2-aminoethyl)-3-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propanamide;N-benzyl-7-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-2-amine;1-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]pentan-1-one.
What is the SMILES notation for N-(2-aminoethyl)-3-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propanamide;N-benzyl-7-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-2-amine;1-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]pentan-1-one?
The canonical SMILES for N-(2-aminoethyl)-3-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propanamide;N-benzyl-7-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-2-amine;1-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]pentan-1-one is CCCCC(=O)c1cccc(-n2ccc3cnc(Nc4cc(OC)c(OC)c(OC)c4)nc32)c1.COc1cc(Nc2ncc3ccn(-c4cccc(CCC(=O)NCCN)c4)c3n2)cc(OC)c1OC.c1ccc(CNc2ncc3ccn(-c4ccccn4)c3n2)cc1.
What is the InChIKey of N-(2-aminoethyl)-3-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propanamide;N-benzyl-7-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-2-amine;1-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]pentan-1-one?
The InChIKey is OWXXLPZSDXHNSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O4.C26H28N4O4.C18H15N5/c1-34-21-14-19(15-22(35-2)24(21)36-3)30-26-29-16-18-9-12-32(25(18)31-26)20-6-4-5-17(13-20)7-8-23(33)28-11-10-27;1-5-6-10-21(31)17-8-7-9-20(13-17)30-12-11-18-16-27-26(29-25(18)30)28-19-14-22(32-2)24(34-4)23(15-19)33-3;1-2-6-14(7-3-1)12-20-18-21-13-15-9-11-23(17(15)22-18)16-8-4-5-10-19-16/h4-6,9,12-16H,7-8,10-11,27H2,1-3H3,(H,28,33)(H,29,30,31);7-9,11-16H,5-6,10H2,1-4H3,(H,27,28,29);1-11,13H,12H2,(H,20,21,22).
What are the key properties of N-(2-aminoethyl)-3-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propanamide;N-benzyl-7-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-2-amine;1-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]pentan-1-one?
N-(2-aminoethyl)-3-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propanamide;N-benzyl-7-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-2-amine;1-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]pentan-1-one has a molecular weight of 1252.45 g/mol, XLogP of 12.19, 25 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-3-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propanamide;N-benzyl-7-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-2-amine;1-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]pentan-1-one is sourced from PubChem (CID 123923226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).