N-[4-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-methylpyrimidin-4-yl]amino]phenyl]acetamide

C25H28N6O3 — CID 117083810

IUPACN-[4-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-methylpyrimidin-4-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(Nc2nc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)ncc2C)cc1
InChIInChI=1S/C25H28N6O3/c1-17-14-26-25(29-24(17)28-21-6-4-20(5-7-21)27-18(2)32)31-11-9-30(10-12-31)15-19-3-8-22-23(13-19)34-16-33-22/h3-8,13-14H,9-12,15-16H2,1-2H3,(H,27,32)(H,26,28,29)
InChIKeyXUIBLVURBYGHJL-UHFFFAOYSA-N
MW460.54 g/mol
LogP3.54
Rot. Bonds6

About N-[4-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-methylpyrimidin-4-yl]amino]phenyl]acetamide

N-[4-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-methylpyrimidin-4-yl]amino]phenyl]acetamide (PubChem CID 117083810) has the molecular formula C25H28N6O3 and a molecular weight of 460.54 g/mol. Its IUPAC name is N-[4-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-methylpyrimidin-4-yl]amino]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-methylpyrimidin-4-yl]amino]phenyl]acetamide
PubChem CID117083810
Molecular FormulaC25H28N6O3
Molecular Weight460.54 g/mol
Exact Mass460.22
IUPAC NameN-[4-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-methylpyrimidin-4-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(Nc2nc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)ncc2C)cc1
InChIInChI=1S/C25H28N6O3/c1-17-14-26-25(29-24(17)28-21-6-4-20(5-7-21)27-18(2)32)31-11-9-30(10-12-31)15-19-3-8-22-23(13-19)34-16-33-22/h3-8,13-14H,9-12,15-16H2,1-2H3,(H,27,32)(H,26,28,29)
InChIKeyXUIBLVURBYGHJL-UHFFFAOYSA-N
XLogP3.54
TPSA91.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.54
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[4-[(5-methyl-2-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]acetamide
CID 117080779
N-(1,3-benzodioxol-5-yl)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1,3-thiazole-5-carboxamide
CID 117086746
N-(1,3-benzodioxol-5-yl)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-propan-2-ylpurin-6-amine
CID 117080943
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2,5-dimethylphenyl)pteridin-4-amine
CID 51699978
N-[4-[[5-methyl-2-(4-morpholin-4-ylpiperidin-1-yl)pyrimidin-4-yl]amino]phenyl]acetamide
CID 117082534
1-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-pyridinyl]-3-propan-2-ylurea
CID 113014280
N-[4-[1-(1,3-benzodioxol-5-ylmethyl)imidazol-2-yl]phenyl]acetamide
CID 56748652
methyl 4-[[5-amino-6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]amino]benzoate
CID 19149457
N-[4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
CID 31629348
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidine;chloride;hydrate
CID 45114229
(Z)-N-(4-acetamidophenyl)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-cyanoprop-2-enamide
CID 108818911
(7S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-methyl-7,8-dihydro-6H-quinazolin-5-one
CID 7247857

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-methylpyrimidin-4-yl]amino]phenyl]acetamide?
The IUPAC name of N-[4-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-methylpyrimidin-4-yl]amino]phenyl]acetamide (CID 117083810) is N-[4-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-methylpyrimidin-4-yl]amino]phenyl]acetamide.
What is the SMILES notation for N-[4-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-methylpyrimidin-4-yl]amino]phenyl]acetamide?
The canonical SMILES for N-[4-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-methylpyrimidin-4-yl]amino]phenyl]acetamide is CC(=O)Nc1ccc(Nc2nc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)ncc2C)cc1.
What is the InChIKey of N-[4-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-methylpyrimidin-4-yl]amino]phenyl]acetamide?
The InChIKey is XUIBLVURBYGHJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O3/c1-17-14-26-25(29-24(17)28-21-6-4-20(5-7-21)27-18(2)32)31-11-9-30(10-12-31)15-19-3-8-22-23(13-19)34-16-33-22/h3-8,13-14H,9-12,15-16H2,1-2H3,(H,27,32)(H,26,28,29).
What are the key properties of N-[4-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-methylpyrimidin-4-yl]amino]phenyl]acetamide?
N-[4-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-methylpyrimidin-4-yl]amino]phenyl]acetamide has a molecular weight of 460.54 g/mol, XLogP of 3.54, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-methylpyrimidin-4-yl]amino]phenyl]acetamide is sourced from PubChem (CID 117083810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).