4-[8-amino-3-[3-[(E)-4-methylpent-2-enoyl]imidazolidin-1-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(3,5-dimethyl-2-pyridinyl)-2-methylbenzamide

C30H34N8O2 — CID 139304197

IUPAC4-[8-amino-3-[3-[(E)-4-methylpent-2-enoyl]imidazolidin-1-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(3,5-dimethyl-2-pyridinyl)-2-methylbenzamide
SMILESCc1cnc(NC(=O)c2ccc(-c3nc(N4CCN(C(=O)/C=C/C(C)C)C4)n4ccnc(N)c34)cc2C)c(C)c1
InChIInChI=1S/C30H34N8O2/c1-18(2)6-9-24(39)36-12-13-37(17-36)30-34-25(26-27(31)32-10-11-38(26)30)22-7-8-23(20(4)15-22)29(40)35-28-21(5)14-19(3)16-33-28/h6-11,14-16,18H,12-13,17H2,1-5H3,(H2,31,32)(H,33,35,40)/b9-6+
InChIKeyJJTKNDBBEHXTFJ-RMKNXTFCSA-N
MW538.66 g/mol
LogP4.37
Rot. Bonds6

About 4-[8-amino-3-[3-[(E)-4-methylpent-2-enoyl]imidazolidin-1-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(3,5-dimethyl-2-pyridinyl)-2-methylbenzamide

4-[8-amino-3-[3-[(E)-4-methylpent-2-enoyl]imidazolidin-1-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(3,5-dimethyl-2-pyridinyl)-2-methylbenzamide (PubChem CID 139304197) has the molecular formula C30H34N8O2 and a molecular weight of 538.66 g/mol. Its IUPAC name is 4-[8-amino-3-[3-[(E)-4-methylpent-2-enoyl]imidazolidin-1-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(3,5-dimethyl-2-pyridinyl)-2-methylbenzamide.

Molecular Properties

Compound Name4-[8-amino-3-[3-[(E)-4-methylpent-2-enoyl]imidazolidin-1-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(3,5-dimethyl-2-pyridinyl)-2-methylbenzamide
PubChem CID139304197
Molecular FormulaC30H34N8O2
Molecular Weight538.66 g/mol
Exact Mass538.28
IUPAC Name4-[8-amino-3-[3-[(E)-4-methylpent-2-enoyl]imidazolidin-1-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(3,5-dimethyl-2-pyridinyl)-2-methylbenzamide
SMILESCc1cnc(NC(=O)c2ccc(-c3nc(N4CCN(C(=O)/C=C/C(C)C)C4)n4ccnc(N)c34)cc2C)c(C)c1
InChIInChI=1S/C30H34N8O2/c1-18(2)6-9-24(39)36-12-13-37(17-36)30-34-25(26-27(31)32-10-11-38(26)30)22-7-8-23(20(4)15-22)29(40)35-28-21(5)14-19(3)16-33-28/h6-11,14-16,18H,12-13,17H2,1-5H3,(H2,31,32)(H,33,35,40)/b9-6+
InChIKeyJJTKNDBBEHXTFJ-RMKNXTFCSA-N
XLogP4.37
TPSA121.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.66
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[8-amino-3-[3-[(E)-4-methylpent-2-enoyl]imidazolidin-1-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(3,5-dimethyl-2-pyridinyl)-2-methylbenzamide with MolForge

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Related Compounds

CID 71226662
CID 71226662
CID 46848036
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CID 68210102
CID 68210102
CID 9864291
CID 9864291
CID 71222614
CID 71222614
CID 71226367
CID 71226367
CID 90282962
CID 90282962
CID 132585205
CID 132585205
CID 748028
CID 748028
CID 56929808
CID 56929808
CID 11397050
CID 11397050
CID 24944925
CID 24944925

Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-3-[3-[(E)-4-methylpent-2-enoyl]imidazolidin-1-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(3,5-dimethyl-2-pyridinyl)-2-methylbenzamide?
The IUPAC name of 4-[8-amino-3-[3-[(E)-4-methylpent-2-enoyl]imidazolidin-1-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(3,5-dimethyl-2-pyridinyl)-2-methylbenzamide (CID 139304197) is 4-[8-amino-3-[3-[(E)-4-methylpent-2-enoyl]imidazolidin-1-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(3,5-dimethyl-2-pyridinyl)-2-methylbenzamide.
What is the SMILES notation for 4-[8-amino-3-[3-[(E)-4-methylpent-2-enoyl]imidazolidin-1-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(3,5-dimethyl-2-pyridinyl)-2-methylbenzamide?
The canonical SMILES for 4-[8-amino-3-[3-[(E)-4-methylpent-2-enoyl]imidazolidin-1-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(3,5-dimethyl-2-pyridinyl)-2-methylbenzamide is Cc1cnc(NC(=O)c2ccc(-c3nc(N4CCN(C(=O)/C=C/C(C)C)C4)n4ccnc(N)c34)cc2C)c(C)c1.
What is the InChIKey of 4-[8-amino-3-[3-[(E)-4-methylpent-2-enoyl]imidazolidin-1-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(3,5-dimethyl-2-pyridinyl)-2-methylbenzamide?
The InChIKey is JJTKNDBBEHXTFJ-RMKNXTFCSA-N. The full InChI is InChI=1S/C30H34N8O2/c1-18(2)6-9-24(39)36-12-13-37(17-36)30-34-25(26-27(31)32-10-11-38(26)30)22-7-8-23(20(4)15-22)29(40)35-28-21(5)14-19(3)16-33-28/h6-11,14-16,18H,12-13,17H2,1-5H3,(H2,31,32)(H,33,35,40)/b9-6+.
What are the key properties of 4-[8-amino-3-[3-[(E)-4-methylpent-2-enoyl]imidazolidin-1-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(3,5-dimethyl-2-pyridinyl)-2-methylbenzamide?
4-[8-amino-3-[3-[(E)-4-methylpent-2-enoyl]imidazolidin-1-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(3,5-dimethyl-2-pyridinyl)-2-methylbenzamide has a molecular weight of 538.66 g/mol, XLogP of 4.37, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-amino-3-[3-[(E)-4-methylpent-2-enoyl]imidazolidin-1-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(3,5-dimethyl-2-pyridinyl)-2-methylbenzamide is sourced from PubChem (CID 139304197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).