3,5-diamino-6-chloro-N-[1-[4-[4-[4-(1H-imidazol-2-yl)butyl]piperazin-1-yl]butylamino]ethenyl]pyrazine-2-carboxamide

C22H35ClN10O — CID 59718974

IUPAC3,5-diamino-6-chloro-N-[1-[4-[4-[4-(1H-imidazol-2-yl)butyl]piperazin-1-yl]butylamino]ethenyl]pyrazine-2-carboxamide
SMILESC=C(NCCCCN1CCN(CCCCc2ncc[nH]2)CC1)NC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C22H35ClN10O/c1-16(29-22(34)18-20(24)31-21(25)19(23)30-18)26-7-3-5-11-33-14-12-32(13-15-33)10-4-2-6-17-27-8-9-28-17/h8-9,26H,1-7,10-15H2,(H,27,28)(H,29,34)(H4,24,25,31)
InChIKeyYKWHHJRLMJQRJU-UHFFFAOYSA-N
MW491.04 g/mol
LogP1.23
Rot. Bonds13

About 3,5-diamino-6-chloro-N-[1-[4-[4-[4-(1H-imidazol-2-yl)butyl]piperazin-1-yl]butylamino]ethenyl]pyrazine-2-carboxamide

3,5-diamino-6-chloro-N-[1-[4-[4-[4-(1H-imidazol-2-yl)butyl]piperazin-1-yl]butylamino]ethenyl]pyrazine-2-carboxamide (PubChem CID 59718974) has the molecular formula C22H35ClN10O and a molecular weight of 491.04 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[1-[4-[4-[4-(1H-imidazol-2-yl)butyl]piperazin-1-yl]butylamino]ethenyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-6-chloro-N-[1-[4-[4-[4-(1H-imidazol-2-yl)butyl]piperazin-1-yl]butylamino]ethenyl]pyrazine-2-carboxamide
PubChem CID59718974
Molecular FormulaC22H35ClN10O
Molecular Weight491.04 g/mol
Exact Mass490.27
IUPAC Name3,5-diamino-6-chloro-N-[1-[4-[4-[4-(1H-imidazol-2-yl)butyl]piperazin-1-yl]butylamino]ethenyl]pyrazine-2-carboxamide
SMILESC=C(NCCCCN1CCN(CCCCc2ncc[nH]2)CC1)NC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C22H35ClN10O/c1-16(29-22(34)18-20(24)31-21(25)19(23)30-18)26-7-3-5-11-33-14-12-32(13-15-33)10-4-2-6-17-27-8-9-28-17/h8-9,26H,1-7,10-15H2,(H,27,28)(H,29,34)(H4,24,25,31)
InChIKeyYKWHHJRLMJQRJU-UHFFFAOYSA-N
XLogP1.23
TPSA154.11 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.04
LogP ≤ 51.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-6-chloro-N-[1-[4-[4-[4-(1H-imidazol-2-yl)butyl]piperazin-1-yl]butylamino]ethenyl]pyrazine-2-carboxamide?
The IUPAC name of 3,5-diamino-6-chloro-N-[1-[4-[4-[4-(1H-imidazol-2-yl)butyl]piperazin-1-yl]butylamino]ethenyl]pyrazine-2-carboxamide (CID 59718974) is 3,5-diamino-6-chloro-N-[1-[4-[4-[4-(1H-imidazol-2-yl)butyl]piperazin-1-yl]butylamino]ethenyl]pyrazine-2-carboxamide.
What is the SMILES notation for 3,5-diamino-6-chloro-N-[1-[4-[4-[4-(1H-imidazol-2-yl)butyl]piperazin-1-yl]butylamino]ethenyl]pyrazine-2-carboxamide?
The canonical SMILES for 3,5-diamino-6-chloro-N-[1-[4-[4-[4-(1H-imidazol-2-yl)butyl]piperazin-1-yl]butylamino]ethenyl]pyrazine-2-carboxamide is C=C(NCCCCN1CCN(CCCCc2ncc[nH]2)CC1)NC(=O)c1nc(Cl)c(N)nc1N.
What is the InChIKey of 3,5-diamino-6-chloro-N-[1-[4-[4-[4-(1H-imidazol-2-yl)butyl]piperazin-1-yl]butylamino]ethenyl]pyrazine-2-carboxamide?
The InChIKey is YKWHHJRLMJQRJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35ClN10O/c1-16(29-22(34)18-20(24)31-21(25)19(23)30-18)26-7-3-5-11-33-14-12-32(13-15-33)10-4-2-6-17-27-8-9-28-17/h8-9,26H,1-7,10-15H2,(H,27,28)(H,29,34)(H4,24,25,31).
What are the key properties of 3,5-diamino-6-chloro-N-[1-[4-[4-[4-(1H-imidazol-2-yl)butyl]piperazin-1-yl]butylamino]ethenyl]pyrazine-2-carboxamide?
3,5-diamino-6-chloro-N-[1-[4-[4-[4-(1H-imidazol-2-yl)butyl]piperazin-1-yl]butylamino]ethenyl]pyrazine-2-carboxamide has a molecular weight of 491.04 g/mol, XLogP of 1.23, 13 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-6-chloro-N-[1-[4-[4-[4-(1H-imidazol-2-yl)butyl]piperazin-1-yl]butylamino]ethenyl]pyrazine-2-carboxamide is sourced from PubChem (CID 59718974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).