N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-(pyridine-3-carbonyl)piperazine-2-carboxamide

C28H28N8O4 — CID 22487644

IUPACN-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-(pyridine-3-carbonyl)piperazine-2-carboxamide
SMILESCc1cc(N2CCN(C(=O)c3cccnc3)CC2C(=O)NCCc2ccc3c(c2)OCO3)nc(-n2ccnc2)n1
InChIInChI=1S/C28H28N8O4/c1-19-13-25(33-28(32-19)35-10-9-30-17-35)36-12-11-34(27(38)21-3-2-7-29-15-21)16-22(36)26(37)31-8-6-20-4-5-23-24(14-20)40-18-39-23/h2-5,7,9-10,13-15,17,22H,6,8,11-12,16,18H2,1H3,(H,31,37)
InChIKeyBLOKHEZWTBWFGK-UHFFFAOYSA-N
MW540.58 g/mol
LogP1.78
Rot. Bonds7

About N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-(pyridine-3-carbonyl)piperazine-2-carboxamide

N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-(pyridine-3-carbonyl)piperazine-2-carboxamide (PubChem CID 22487644) has the molecular formula C28H28N8O4 and a molecular weight of 540.58 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-(pyridine-3-carbonyl)piperazine-2-carboxamide.

Molecular Properties

Compound NameN-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-(pyridine-3-carbonyl)piperazine-2-carboxamide
PubChem CID22487644
Molecular FormulaC28H28N8O4
Molecular Weight540.58 g/mol
Exact Mass540.22
IUPAC NameN-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-(pyridine-3-carbonyl)piperazine-2-carboxamide
SMILESCc1cc(N2CCN(C(=O)c3cccnc3)CC2C(=O)NCCc2ccc3c(c2)OCO3)nc(-n2ccnc2)n1
InChIInChI=1S/C28H28N8O4/c1-19-13-25(33-28(32-19)35-10-9-30-17-35)36-12-11-34(27(38)21-3-2-7-29-15-21)16-22(36)26(37)31-8-6-20-4-5-23-24(14-20)40-18-39-23/h2-5,7,9-10,13-15,17,22H,6,8,11-12,16,18H2,1H3,(H,31,37)
InChIKeyBLOKHEZWTBWFGK-UHFFFAOYSA-N
XLogP1.78
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 ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-(pyridine-3-carbonyl)piperazine-2-carboxamide?
The IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-(pyridine-3-carbonyl)piperazine-2-carboxamide (CID 22487644) is N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-(pyridine-3-carbonyl)piperazine-2-carboxamide.
What is the SMILES notation for N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-(pyridine-3-carbonyl)piperazine-2-carboxamide?
The canonical SMILES for N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-(pyridine-3-carbonyl)piperazine-2-carboxamide is Cc1cc(N2CCN(C(=O)c3cccnc3)CC2C(=O)NCCc2ccc3c(c2)OCO3)nc(-n2ccnc2)n1.
What is the InChIKey of N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-(pyridine-3-carbonyl)piperazine-2-carboxamide?
The InChIKey is BLOKHEZWTBWFGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N8O4/c1-19-13-25(33-28(32-19)35-10-9-30-17-35)36-12-11-34(27(38)21-3-2-7-29-15-21)16-22(36)26(37)31-8-6-20-4-5-23-24(14-20)40-18-39-23/h2-5,7,9-10,13-15,17,22H,6,8,11-12,16,18H2,1H3,(H,31,37).
What are the key properties of N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-(pyridine-3-carbonyl)piperazine-2-carboxamide?
N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-(pyridine-3-carbonyl)piperazine-2-carboxamide has a molecular weight of 540.58 g/mol, XLogP of 1.78, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-(pyridine-3-carbonyl)piperazine-2-carboxamide is sourced from PubChem (CID 22487644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).