N-(2-morpholin-4-ylethyl)-3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzamide

C28H32N6O5 — CID 58973808

IUPACN-(2-morpholin-4-ylethyl)-3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzamide
SMILESCOc1cc(Nc2ncc3ccn(-c4cccc(C(=O)NCCN5CCOCC5)c4)c3n2)cc(OC)c1OC
InChIInChI=1S/C28H32N6O5/c1-36-23-16-21(17-24(37-2)25(23)38-3)31-28-30-18-20-7-9-34(26(20)32-28)22-6-4-5-19(15-22)27(35)29-8-10-33-11-13-39-14-12-33/h4-7,9,15-18H,8,10-14H2,1-3H3,(H,29,35)(H,30,31,32)
InChIKeyRABKSQQGRMTOLJ-UHFFFAOYSA-N
MW532.60 g/mol
LogP3.25
Rot. Bonds10

About N-(2-morpholin-4-ylethyl)-3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzamide

N-(2-morpholin-4-ylethyl)-3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzamide (PubChem CID 58973808) has the molecular formula C28H32N6O5 and a molecular weight of 532.60 g/mol. Its IUPAC name is N-(2-morpholin-4-ylethyl)-3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzamide.

Molecular Properties

Compound NameN-(2-morpholin-4-ylethyl)-3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzamide
PubChem CID58973808
Molecular FormulaC28H32N6O5
Molecular Weight532.60 g/mol
Exact Mass532.24
IUPAC NameN-(2-morpholin-4-ylethyl)-3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzamide
SMILESCOc1cc(Nc2ncc3ccn(-c4cccc(C(=O)NCCN5CCOCC5)c4)c3n2)cc(OC)c1OC
InChIInChI=1S/C28H32N6O5/c1-36-23-16-21(17-24(37-2)25(23)38-3)31-28-30-18-20-7-9-34(26(20)32-28)22-6-4-5-19(15-22)27(35)29-8-10-33-11-13-39-14-12-33/h4-7,9,15-18H,8,10-14H2,1-3H3,(H,29,35)(H,30,31,32)
InChIKeyRABKSQQGRMTOLJ-UHFFFAOYSA-N
XLogP3.25
TPSA112.00 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.60
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

7-Pyridin-2-YL-N-(3,4,5-trimethoxyphenyl)-7H-pyrrolo(2,3-D)pyrimidin-2-amine
CID 11957393
N-(4-phenoxy-phenyl)-3-{3-[4-(3,4,5-trimethoxy-phenylamino)-[1,3,5]triazin-2-yl]-pyridin-2-ylamino}benzamide
CID 10233129
Casein Kinase II Inhibitor IV
CID 11453158
(3s)-N-(4-Methylbenzyl)-1-{2-[(3,4,5-Trimethoxyphenyl)amino]pyrimidin-4-Yl}piperidine-3-Carboxamide
CID 56596558
Imidazo[1,2-c]pyrimidine-8-carboxamide, 12
CID 25138170
3-{3-[(4-Methoxyphenyl)methyl]-3H-imidazo[4,5-B]pyridin-2-YL}-N-(3,4,5-trimethoxyphenyl)propanamide
CID 16009029
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
3-(3-(2-(3,4,5-trimethoxyphenylamino)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)phenyl)propanoic acid
CID 11224674
7-m-tolyl-N-(3,4,5-trimethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 11257798
2-(3-(2-(3,4,5-trimethoxyphenylamino)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)phenyl)acetonitrile
CID 11327482
3-(2-(3,4,5-trimethoxyphenylamino)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)benzonitrile
CID 11338577

Frequently Asked Questions

What is the IUPAC name of N-(2-morpholin-4-ylethyl)-3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzamide?
The IUPAC name of N-(2-morpholin-4-ylethyl)-3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzamide (CID 58973808) is N-(2-morpholin-4-ylethyl)-3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzamide.
What is the SMILES notation for N-(2-morpholin-4-ylethyl)-3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzamide?
The canonical SMILES for N-(2-morpholin-4-ylethyl)-3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzamide is COc1cc(Nc2ncc3ccn(-c4cccc(C(=O)NCCN5CCOCC5)c4)c3n2)cc(OC)c1OC.
What is the InChIKey of N-(2-morpholin-4-ylethyl)-3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzamide?
The InChIKey is RABKSQQGRMTOLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O5/c1-36-23-16-21(17-24(37-2)25(23)38-3)31-28-30-18-20-7-9-34(26(20)32-28)22-6-4-5-19(15-22)27(35)29-8-10-33-11-13-39-14-12-33/h4-7,9,15-18H,8,10-14H2,1-3H3,(H,29,35)(H,30,31,32).
What are the key properties of N-(2-morpholin-4-ylethyl)-3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzamide?
N-(2-morpholin-4-ylethyl)-3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzamide has a molecular weight of 532.60 g/mol, XLogP of 3.25, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-morpholin-4-ylethyl)-3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzamide is sourced from PubChem (CID 58973808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).