4-[4-[2-(hydroxymethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-N,N-dimethylpiperazine-1-carboxamide

C22H29N9O3 — CID 11955487

IUPAC4-[4-[2-(hydroxymethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-N,N-dimethylpiperazine-1-carboxamide
SMILESCN(C)C(=O)N1CCN(c2nc(N3CCOCC3)nc(-n3c(CO)nc4ccccc43)n2)CC1
InChIInChI=1S/C22H29N9O3/c1-27(2)22(33)30-9-7-28(8-10-30)19-24-20(29-11-13-34-14-12-29)26-21(25-19)31-17-6-4-3-5-16(17)23-18(31)15-32/h3-6,32H,7-15H2,1-2H3
InChIKeyWOPVBECXRZRGEE-UHFFFAOYSA-N
MW467.53 g/mol
LogP0.34
Rot. Bonds4

About 4-[4-[2-(hydroxymethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-N,N-dimethylpiperazine-1-carboxamide

4-[4-[2-(hydroxymethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-N,N-dimethylpiperazine-1-carboxamide (PubChem CID 11955487) has the molecular formula C22H29N9O3 and a molecular weight of 467.53 g/mol. Its IUPAC name is 4-[4-[2-(hydroxymethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-N,N-dimethylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[4-[2-(hydroxymethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-N,N-dimethylpiperazine-1-carboxamide
PubChem CID11955487
Molecular FormulaC22H29N9O3
Molecular Weight467.53 g/mol
Exact Mass467.24
IUPAC Name4-[4-[2-(hydroxymethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-N,N-dimethylpiperazine-1-carboxamide
SMILESCN(C)C(=O)N1CCN(c2nc(N3CCOCC3)nc(-n3c(CO)nc4ccccc43)n2)CC1
InChIInChI=1S/C22H29N9O3/c1-27(2)22(33)30-9-7-28(8-10-30)19-24-20(29-11-13-34-14-12-29)26-21(25-19)31-17-6-4-3-5-16(17)23-18(31)15-32/h3-6,32H,7-15H2,1-2H3
InChIKeyWOPVBECXRZRGEE-UHFFFAOYSA-N
XLogP0.34
TPSA115.98 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.53
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-N,N-dimethylpiperazine-1-carboxamide
CID 11955443
1-[4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-2-(dimethylamino)ethanone
CID 71527009
(2S)-1-[4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-2-(methylamino)propan-1-one
CID 71527008
(2S,3S)-2-amino-1-[4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-3-methylpentan-1-one
CID 71526880
4-[(1-ethylbenzimidazol-2-yl)methyl]-N,N-dimethylpiperazine-1-carboxamide
CID 75438563
4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpurin-9-yl]-N,N-dimethylpiperidine-1-carboxamide
CID 51347578
4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-sulfinic acid
CID 118638783
4-(2-ethylbenzimidazol-1-yl)-6-morpholin-4-yl-N-pyridin-4-yl-1,3,5-triazin-2-amine
CID 163440865
4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-(4-ethylsulfonylpiperazin-1-yl)-1,3,5-triazin-2-yl]morpholine
CID 54577773
4-[2-[[4-[2-(fluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]propan-2-yl]phenol
CID 70810466
N-methyl-3-[[4-(2-methylbenzimidazol-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]propanamide
CID 157179491
1-[6-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-2,6-diazaspiro[3.3]heptan-2-yl]-4-(dimethylamino)but-2-en-1-one
CID 71253493

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(hydroxymethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-N,N-dimethylpiperazine-1-carboxamide?
The IUPAC name of 4-[4-[2-(hydroxymethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-N,N-dimethylpiperazine-1-carboxamide (CID 11955487) is 4-[4-[2-(hydroxymethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-N,N-dimethylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[4-[2-(hydroxymethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-N,N-dimethylpiperazine-1-carboxamide?
The canonical SMILES for 4-[4-[2-(hydroxymethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-N,N-dimethylpiperazine-1-carboxamide is CN(C)C(=O)N1CCN(c2nc(N3CCOCC3)nc(-n3c(CO)nc4ccccc43)n2)CC1.
What is the InChIKey of 4-[4-[2-(hydroxymethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-N,N-dimethylpiperazine-1-carboxamide?
The InChIKey is WOPVBECXRZRGEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N9O3/c1-27(2)22(33)30-9-7-28(8-10-30)19-24-20(29-11-13-34-14-12-29)26-21(25-19)31-17-6-4-3-5-16(17)23-18(31)15-32/h3-6,32H,7-15H2,1-2H3.
What are the key properties of 4-[4-[2-(hydroxymethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-N,N-dimethylpiperazine-1-carboxamide?
4-[4-[2-(hydroxymethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-N,N-dimethylpiperazine-1-carboxamide has a molecular weight of 467.53 g/mol, XLogP of 0.34, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(hydroxymethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-N,N-dimethylpiperazine-1-carboxamide is sourced from PubChem (CID 11955487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).