4-[[6-[3-[3-(dimethylamino)propyl]benzimidazol-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]amino]-N-methylbenzamide

C28H34N8O2 — CID 121272490

IUPAC4-[[6-[3-[3-(dimethylamino)propyl]benzimidazol-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccc(Nc2cc(-c3ccc4ncn(CCCN(C)C)c4c3)nc(N3CCOCC3)n2)cc1
InChIInChI=1S/C28H34N8O2/c1-29-27(37)20-5-8-22(9-6-20)31-26-18-24(32-28(33-26)35-13-15-38-16-14-35)21-7-10-23-25(17-21)36(19-30-23)12-4-11-34(2)3/h5-10,17-19H,4,11-16H2,1-3H3,(H,29,37)(H,31,32,33)
InChIKeyQOEWKZFBFSFOAP-UHFFFAOYSA-N
MW514.63 g/mol
LogP3.38
Rot. Bonds9

About 4-[[6-[3-[3-(dimethylamino)propyl]benzimidazol-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]amino]-N-methylbenzamide

4-[[6-[3-[3-(dimethylamino)propyl]benzimidazol-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]amino]-N-methylbenzamide (PubChem CID 121272490) has the molecular formula C28H34N8O2 and a molecular weight of 514.63 g/mol. Its IUPAC name is 4-[[6-[3-[3-(dimethylamino)propyl]benzimidazol-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]amino]-N-methylbenzamide.

Molecular Properties

Compound Name4-[[6-[3-[3-(dimethylamino)propyl]benzimidazol-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]amino]-N-methylbenzamide
PubChem CID121272490
Molecular FormulaC28H34N8O2
Molecular Weight514.63 g/mol
Exact Mass514.28
IUPAC Name4-[[6-[3-[3-(dimethylamino)propyl]benzimidazol-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccc(Nc2cc(-c3ccc4ncn(CCCN(C)C)c4c3)nc(N3CCOCC3)n2)cc1
InChIInChI=1S/C28H34N8O2/c1-29-27(37)20-5-8-22(9-6-20)31-26-18-24(32-28(33-26)35-13-15-38-16-14-35)21-7-10-23-25(17-21)36(19-30-23)12-4-11-34(2)3/h5-10,17-19H,4,11-16H2,1-3H3,(H,29,37)(H,31,32,33)
InChIKeyQOEWKZFBFSFOAP-UHFFFAOYSA-N
XLogP3.38
TPSA100.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.63
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[[6-[3-[3-(dimethylamino)propyl]benzimidazol-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]amino]-N-methylbenzamide with MolForge

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Related Compounds

methyl 4-[[6-[3-[2-(dimethylamino)ethyl]benzimidazol-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]amino]benzoate
CID 138656789
methyl 4-[[6-[3-(2-methoxyethyl)benzimidazol-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]amino]benzoate
CID 121272534
4-[[2-morpholin-4-yl-6-[3-(2-pyrrolidin-1-ylethyl)benzimidazol-5-yl]pyrimidin-4-yl]amino]benzoic acid
CID 121275994
N-(4-chlorophenyl)-6-[1-[3-(dimethylamino)propyl]-3-methylindazol-6-yl]-2-morpholin-4-ylpyrimidin-4-amine
CID 121272239
N-ethyl-4-[[6-(1-methylindazol-6-yl)-2-morpholin-4-ylpyrimidin-4-yl]amino]benzamide
CID 121275797
5-[[6-[1-(cyclopropylmethyl)benzimidazol-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]amino]-N-methylpyridine-2-carboxamide
CID 121272476
methyl 5-[[6-(3-methylbenzimidazol-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]amino]pyridine-2-carboxylate
CID 121276017
1-[4-[[6-(1-methylindazol-6-yl)-2-morpholin-4-ylpyrimidin-4-yl]amino]phenyl]butan-1-one
CID 159215910
3-methyl-1-[4-[[6-(1-methylindazol-6-yl)-2-morpholin-4-ylpyrimidin-4-yl]amino]phenyl]butan-1-one
CID 160707838
methyl 4-[[6-(1-methylindazol-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]amino]benzoate
CID 121276049
methyl 5-[[6-[1-(cyclopropylmethyl)benzimidazol-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]amino]pyridine-2-carboxylate
CID 121275971
4-[[6-[3-(cyclobutylamino)-4-methanimidoylphenyl]-2-morpholin-4-ylpyrimidin-4-yl]amino]benzoic acid
CID 145062296

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[3-[3-(dimethylamino)propyl]benzimidazol-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]amino]-N-methylbenzamide?
The IUPAC name of 4-[[6-[3-[3-(dimethylamino)propyl]benzimidazol-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]amino]-N-methylbenzamide (CID 121272490) is 4-[[6-[3-[3-(dimethylamino)propyl]benzimidazol-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]amino]-N-methylbenzamide.
What is the SMILES notation for 4-[[6-[3-[3-(dimethylamino)propyl]benzimidazol-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]amino]-N-methylbenzamide?
The canonical SMILES for 4-[[6-[3-[3-(dimethylamino)propyl]benzimidazol-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]amino]-N-methylbenzamide is CNC(=O)c1ccc(Nc2cc(-c3ccc4ncn(CCCN(C)C)c4c3)nc(N3CCOCC3)n2)cc1.
What is the InChIKey of 4-[[6-[3-[3-(dimethylamino)propyl]benzimidazol-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]amino]-N-methylbenzamide?
The InChIKey is QOEWKZFBFSFOAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N8O2/c1-29-27(37)20-5-8-22(9-6-20)31-26-18-24(32-28(33-26)35-13-15-38-16-14-35)21-7-10-23-25(17-21)36(19-30-23)12-4-11-34(2)3/h5-10,17-19H,4,11-16H2,1-3H3,(H,29,37)(H,31,32,33).
What are the key properties of 4-[[6-[3-[3-(dimethylamino)propyl]benzimidazol-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]amino]-N-methylbenzamide?
4-[[6-[3-[3-(dimethylamino)propyl]benzimidazol-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]amino]-N-methylbenzamide has a molecular weight of 514.63 g/mol, XLogP of 3.38, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[3-[3-(dimethylamino)propyl]benzimidazol-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]amino]-N-methylbenzamide is sourced from PubChem (CID 121272490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).