N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-(pyridine-3-carbonyl)piperazin-2-yl]acetamide

C28H28N8O4 — CID 22487751

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-(pyridine-3-carbonyl)piperazin-2-yl]acetamide
SMILESCc1cc(N2CCN(C(=O)c3cccnc3)CC2CC(=O)NCc2ccc3c(c2)OCO3)nc(-n2ccnc2)n1
InChIInChI=1S/C28H28N8O4/c1-19-11-25(33-28(32-19)35-8-7-30-17-35)36-10-9-34(27(38)21-3-2-6-29-15-21)16-22(36)13-26(37)31-14-20-4-5-23-24(12-20)40-18-39-23/h2-8,11-12,15,17,22H,9-10,13-14,16,18H2,1H3,(H,31,37)
InChIKeyGLVMFRZZDRBDOE-UHFFFAOYSA-N
MW540.58 g/mol
LogP2.13
Rot. Bonds7

About N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-(pyridine-3-carbonyl)piperazin-2-yl]acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-(pyridine-3-carbonyl)piperazin-2-yl]acetamide (PubChem CID 22487751) has the molecular formula C28H28N8O4 and a molecular weight of 540.58 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-(pyridine-3-carbonyl)piperazin-2-yl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-(pyridine-3-carbonyl)piperazin-2-yl]acetamide
PubChem CID22487751
Molecular FormulaC28H28N8O4
Molecular Weight540.58 g/mol
Exact Mass540.22
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-(pyridine-3-carbonyl)piperazin-2-yl]acetamide
SMILESCc1cc(N2CCN(C(=O)c3cccnc3)CC2CC(=O)NCc2ccc3c(c2)OCO3)nc(-n2ccnc2)n1
InChIInChI=1S/C28H28N8O4/c1-19-11-25(33-28(32-19)35-8-7-30-17-35)36-10-9-34(27(38)21-3-2-6-29-15-21)16-22(36)13-26(37)31-14-20-4-5-23-24(12-20)40-18-39-23/h2-8,11-12,15,17,22H,9-10,13-14,16,18H2,1H3,(H,31,37)
InChIKeyGLVMFRZZDRBDOE-UHFFFAOYSA-N
XLogP2.13
TPSA127.60 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.58
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-(pyridine-3-carbonyl)piperazin-2-yl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-(pyridine-3-carbonyl)piperazin-2-yl]acetamide (CID 22487751) is N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-(pyridine-3-carbonyl)piperazin-2-yl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-(pyridine-3-carbonyl)piperazin-2-yl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-(pyridine-3-carbonyl)piperazin-2-yl]acetamide is Cc1cc(N2CCN(C(=O)c3cccnc3)CC2CC(=O)NCc2ccc3c(c2)OCO3)nc(-n2ccnc2)n1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-(pyridine-3-carbonyl)piperazin-2-yl]acetamide?
The InChIKey is GLVMFRZZDRBDOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N8O4/c1-19-11-25(33-28(32-19)35-8-7-30-17-35)36-10-9-34(27(38)21-3-2-6-29-15-21)16-22(36)13-26(37)31-14-20-4-5-23-24(12-20)40-18-39-23/h2-8,11-12,15,17,22H,9-10,13-14,16,18H2,1H3,(H,31,37).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-(pyridine-3-carbonyl)piperazin-2-yl]acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-(pyridine-3-carbonyl)piperazin-2-yl]acetamide has a molecular weight of 540.58 g/mol, XLogP of 2.13, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-(pyridine-3-carbonyl)piperazin-2-yl]acetamide is sourced from PubChem (CID 22487751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).