1-[2-(1,3-benzodioxol-5-yl)acetyl]-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)-N-[(4-methoxyphenyl)methyl]piperazine-2-carboxamide

C32H35N7O5 — CID 22488932

IUPAC1-[2-(1,3-benzodioxol-5-yl)acetyl]-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)-N-[(4-methoxyphenyl)methyl]piperazine-2-carboxamide
SMILESCOc1ccc(CNC(=O)C2CN(c3cc(C(C)C)nc(-n4ccnc4)n3)CCN2C(=O)Cc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C32H35N7O5/c1-21(2)25-16-29(36-32(35-25)38-11-10-33-19-38)37-12-13-39(30(40)15-23-6-9-27-28(14-23)44-20-43-27)26(18-37)31(41)34-17-22-4-7-24(42-3)8-5-22/h4-11,14,16,19,21,26H,12-13,15,17-18,20H2,1-3H3,(H,34,41)
InChIKeyBWBRXQCEHHXQTK-UHFFFAOYSA-N
MW597.68 g/mol
LogP3.10
Rot. Bonds9

About 1-[2-(1,3-benzodioxol-5-yl)acetyl]-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)-N-[(4-methoxyphenyl)methyl]piperazine-2-carboxamide

1-[2-(1,3-benzodioxol-5-yl)acetyl]-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)-N-[(4-methoxyphenyl)methyl]piperazine-2-carboxamide (PubChem CID 22488932) has the molecular formula C32H35N7O5 and a molecular weight of 597.68 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-yl)acetyl]-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)-N-[(4-methoxyphenyl)methyl]piperazine-2-carboxamide.

Molecular Properties

Compound Name1-[2-(1,3-benzodioxol-5-yl)acetyl]-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)-N-[(4-methoxyphenyl)methyl]piperazine-2-carboxamide
PubChem CID22488932
Molecular FormulaC32H35N7O5
Molecular Weight597.68 g/mol
Exact Mass597.27
IUPAC Name1-[2-(1,3-benzodioxol-5-yl)acetyl]-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)-N-[(4-methoxyphenyl)methyl]piperazine-2-carboxamide
SMILESCOc1ccc(CNC(=O)C2CN(c3cc(C(C)C)nc(-n4ccnc4)n3)CCN2C(=O)Cc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C32H35N7O5/c1-21(2)25-16-29(36-32(35-25)38-11-10-33-19-38)37-12-13-39(30(40)15-23-6-9-27-28(14-23)44-20-43-27)26(18-37)31(41)34-17-22-4-7-24(42-3)8-5-22/h4-11,14,16,19,21,26H,12-13,15,17-18,20H2,1-3H3,(H,34,41)
InChIKeyBWBRXQCEHHXQTK-UHFFFAOYSA-N
XLogP3.10
TPSA123.94 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.68
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)acetyl]-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)-N-[(4-methoxyphenyl)methyl]piperazine-2-carboxamide?
The IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)acetyl]-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)-N-[(4-methoxyphenyl)methyl]piperazine-2-carboxamide (CID 22488932) is 1-[2-(1,3-benzodioxol-5-yl)acetyl]-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)-N-[(4-methoxyphenyl)methyl]piperazine-2-carboxamide.
What is the SMILES notation for 1-[2-(1,3-benzodioxol-5-yl)acetyl]-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)-N-[(4-methoxyphenyl)methyl]piperazine-2-carboxamide?
The canonical SMILES for 1-[2-(1,3-benzodioxol-5-yl)acetyl]-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)-N-[(4-methoxyphenyl)methyl]piperazine-2-carboxamide is COc1ccc(CNC(=O)C2CN(c3cc(C(C)C)nc(-n4ccnc4)n3)CCN2C(=O)Cc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 1-[2-(1,3-benzodioxol-5-yl)acetyl]-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)-N-[(4-methoxyphenyl)methyl]piperazine-2-carboxamide?
The InChIKey is BWBRXQCEHHXQTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N7O5/c1-21(2)25-16-29(36-32(35-25)38-11-10-33-19-38)37-12-13-39(30(40)15-23-6-9-27-28(14-23)44-20-43-27)26(18-37)31(41)34-17-22-4-7-24(42-3)8-5-22/h4-11,14,16,19,21,26H,12-13,15,17-18,20H2,1-3H3,(H,34,41).
What are the key properties of 1-[2-(1,3-benzodioxol-5-yl)acetyl]-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)-N-[(4-methoxyphenyl)methyl]piperazine-2-carboxamide?
1-[2-(1,3-benzodioxol-5-yl)acetyl]-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)-N-[(4-methoxyphenyl)methyl]piperazine-2-carboxamide has a molecular weight of 597.68 g/mol, XLogP of 3.10, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzodioxol-5-yl)acetyl]-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)-N-[(4-methoxyphenyl)methyl]piperazine-2-carboxamide is sourced from PubChem (CID 22488932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).