N-[2-(dimethylamino)ethyl]-4-[[[4-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)phenyl]carbamoylamino]methyl]benzamide

C29H34N8O3 — CID 91152498

IUPACN-[2-(dimethylamino)ethyl]-4-[[[4-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)phenyl]carbamoylamino]methyl]benzamide
SMILESCN(C)CCNC(=O)c1ccc(CNC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4[nH]ccc4n3)cc2)cc1
InChIInChI=1S/C29H34N8O3/c1-36(2)14-13-31-28(38)22-5-3-20(4-6-22)19-32-29(39)33-23-9-7-21(8-10-23)26-34-24-11-12-30-25(24)27(35-26)37-15-17-40-18-16-37/h3-12,30H,13-19H2,1-2H3,(H,31,38)(H2,32,33,39)
InChIKeyLRFDHJLPHYVVQR-UHFFFAOYSA-N
MW542.64 g/mol
LogP3.07
Rot. Bonds9

About N-[2-(dimethylamino)ethyl]-4-[[[4-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)phenyl]carbamoylamino]methyl]benzamide

N-[2-(dimethylamino)ethyl]-4-[[[4-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)phenyl]carbamoylamino]methyl]benzamide (PubChem CID 91152498) has the molecular formula C29H34N8O3 and a molecular weight of 542.64 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-4-[[[4-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)phenyl]carbamoylamino]methyl]benzamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-4-[[[4-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)phenyl]carbamoylamino]methyl]benzamide
PubChem CID91152498
Molecular FormulaC29H34N8O3
Molecular Weight542.64 g/mol
Exact Mass542.28
IUPAC NameN-[2-(dimethylamino)ethyl]-4-[[[4-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)phenyl]carbamoylamino]methyl]benzamide
SMILESCN(C)CCNC(=O)c1ccc(CNC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4[nH]ccc4n3)cc2)cc1
InChIInChI=1S/C29H34N8O3/c1-36(2)14-13-31-28(38)22-5-3-20(4-6-22)19-32-29(39)33-23-9-7-21(8-10-23)26-34-24-11-12-30-25(24)27(35-26)37-15-17-40-18-16-37/h3-12,30H,13-19H2,1-2H3,(H,31,38)(H2,32,33,39)
InChIKeyLRFDHJLPHYVVQR-UHFFFAOYSA-N
XLogP3.07
TPSA127.51 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.64
LogP ≤ 53.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze N-[2-(dimethylamino)ethyl]-4-[[[4-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)phenyl]carbamoylamino]methyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(dimethylamino)ethyl]-4-[[4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-2-yl]phenyl]carbamoylamino]benzamide;2,2,2-trifluoroacetic acid
CID 46202563
4-[[4-(4-butyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]-N-[2-(dimethylamino)ethyl]benzamide
CID 66585863
4-[4-[4-[[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]carbamoylamino]phenyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-N-methyl-1,4-diazepane-1-carboxamide
CID 66585990
1-[2-(dimethylamino)ethyl]-3-[4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]urea
CID 44515081
[2-[4-[2-(dimethylamino)ethylcarbamoylamino]phenyl]-6-morpholin-4-ylpyrimidin-4-yl]methyl-ethylsulfanium
CID 143633229
3-[4-[[2-(dimethylamino)ethylamino]methyl]phenyl]-4-methyl-N-(4-morpholin-4-ylphenyl)benzamide
CID 67374524
1-[2-(dimethylamino)ethyl]-3-[4-[3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl]phenyl]urea
CID 68640323
[1-[2-[4-[2-(dimethylamino)ethylcarbamoylamino]phenyl]-6-morpholin-4-ylpyrimidin-4-yl]cyclobutyl]-methylsulfanium
CID 163673929
4-[[4-[4-[[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]carbamoylamino]phenyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]methyl]-1,4-diazepane-1-carboxamide
CID 91558507
4-[[4-(3-ethyl-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl)phenyl]carbamoylamino]-N-(pyridin-4-ylmethyl)benzamide
CID 68637907
1-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-[2-(dimethylamino)ethyl]urea
CID 25195893
1-[4-[4-(cyclopropylsulfanylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-[2-(dimethylamino)ethyl]urea
CID 143633302

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-4-[[[4-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)phenyl]carbamoylamino]methyl]benzamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-4-[[[4-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)phenyl]carbamoylamino]methyl]benzamide (CID 91152498) is N-[2-(dimethylamino)ethyl]-4-[[[4-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)phenyl]carbamoylamino]methyl]benzamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-4-[[[4-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)phenyl]carbamoylamino]methyl]benzamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-4-[[[4-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)phenyl]carbamoylamino]methyl]benzamide is CN(C)CCNC(=O)c1ccc(CNC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4[nH]ccc4n3)cc2)cc1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-4-[[[4-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)phenyl]carbamoylamino]methyl]benzamide?
The InChIKey is LRFDHJLPHYVVQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N8O3/c1-36(2)14-13-31-28(38)22-5-3-20(4-6-22)19-32-29(39)33-23-9-7-21(8-10-23)26-34-24-11-12-30-25(24)27(35-26)37-15-17-40-18-16-37/h3-12,30H,13-19H2,1-2H3,(H,31,38)(H2,32,33,39).
What are the key properties of N-[2-(dimethylamino)ethyl]-4-[[[4-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)phenyl]carbamoylamino]methyl]benzamide?
N-[2-(dimethylamino)ethyl]-4-[[[4-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)phenyl]carbamoylamino]methyl]benzamide has a molecular weight of 542.64 g/mol, XLogP of 3.07, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-4-[[[4-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)phenyl]carbamoylamino]methyl]benzamide is sourced from PubChem (CID 91152498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).