N-[4-(dipropylamino)butyl]-5-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]pyrazine-2-carboxamide

C25H39N9O — CID 58801915

IUPACN-[4-(dipropylamino)butyl]-5-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]pyrazine-2-carboxamide
SMILESCCCN(CCC)CCCCNC(=O)c1cnc(CN(Cc2ncc[nH]2)Cc2nccn2C)cn1
InChIInChI=1S/C25H39N9O/c1-4-12-33(13-5-2)14-7-6-8-29-25(35)22-17-30-21(16-31-22)18-34(19-23-26-9-10-27-23)20-24-28-11-15-32(24)3/h9-11,15-17H,4-8,12-14,18-20H2,1-3H3,(H,26,27)(H,29,35)
InChIKeyPVZWCDJOTCTTLU-UHFFFAOYSA-N
MW481.65 g/mol
LogP2.77
Rot. Bonds16

About N-[4-(dipropylamino)butyl]-5-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]pyrazine-2-carboxamide

N-[4-(dipropylamino)butyl]-5-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]pyrazine-2-carboxamide (PubChem CID 58801915) has the molecular formula C25H39N9O and a molecular weight of 481.65 g/mol. Its IUPAC name is N-[4-(dipropylamino)butyl]-5-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[4-(dipropylamino)butyl]-5-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]pyrazine-2-carboxamide
PubChem CID58801915
Molecular FormulaC25H39N9O
Molecular Weight481.65 g/mol
Exact Mass481.33
IUPAC NameN-[4-(dipropylamino)butyl]-5-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]pyrazine-2-carboxamide
SMILESCCCN(CCC)CCCCNC(=O)c1cnc(CN(Cc2ncc[nH]2)Cc2nccn2C)cn1
InChIInChI=1S/C25H39N9O/c1-4-12-33(13-5-2)14-7-6-8-29-25(35)22-17-30-21(16-31-22)18-34(19-23-26-9-10-27-23)20-24-28-11-15-32(24)3/h9-11,15-17H,4-8,12-14,18-20H2,1-3H3,(H,26,27)(H,29,35)
InChIKeyPVZWCDJOTCTTLU-UHFFFAOYSA-N
XLogP2.77
TPSA107.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.65
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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1,3,7-trimethyl-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione
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CID 44339733
5-methyl-N-[(2-methyl-1H-imidazol-5-yl)methyl]-2-[(3S)-piperidin-3-yl]-1H-imidazole-4-carboxamide
CID 172675074
[4-[(1-Ethylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-(5-methylpyrazin-2-yl)methanone
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1H-imidazol-5-yl-[3-(2-propan-2-ylimidazol-1-yl)piperidin-1-yl]methanone
CID 53612757

Frequently Asked Questions

What is the IUPAC name of N-[4-(dipropylamino)butyl]-5-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]pyrazine-2-carboxamide?
The IUPAC name of N-[4-(dipropylamino)butyl]-5-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]pyrazine-2-carboxamide (CID 58801915) is N-[4-(dipropylamino)butyl]-5-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]pyrazine-2-carboxamide.
What is the SMILES notation for N-[4-(dipropylamino)butyl]-5-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]pyrazine-2-carboxamide?
The canonical SMILES for N-[4-(dipropylamino)butyl]-5-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]pyrazine-2-carboxamide is CCCN(CCC)CCCCNC(=O)c1cnc(CN(Cc2ncc[nH]2)Cc2nccn2C)cn1.
What is the InChIKey of N-[4-(dipropylamino)butyl]-5-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]pyrazine-2-carboxamide?
The InChIKey is PVZWCDJOTCTTLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N9O/c1-4-12-33(13-5-2)14-7-6-8-29-25(35)22-17-30-21(16-31-22)18-34(19-23-26-9-10-27-23)20-24-28-11-15-32(24)3/h9-11,15-17H,4-8,12-14,18-20H2,1-3H3,(H,26,27)(H,29,35).
What are the key properties of N-[4-(dipropylamino)butyl]-5-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]pyrazine-2-carboxamide?
N-[4-(dipropylamino)butyl]-5-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]pyrazine-2-carboxamide has a molecular weight of 481.65 g/mol, XLogP of 2.77, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(dipropylamino)butyl]-5-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]pyrazine-2-carboxamide is sourced from PubChem (CID 58801915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).