3,5-diamino-6-chloro-N-[N-chloro-N'-[4-[1-[4-(1H-imidazol-2-yl)butyl]piperidin-4-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide

C22H34Cl2N10O — CID 89275728

IUPAC3,5-diamino-6-chloro-N-[N-chloro-N'-[4-[1-[4-(1H-imidazol-2-yl)butyl]piperidin-4-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide
SMILESNc1nc(N)c(C(=O)N/C(=N/CCCCC2CCN(CCCCc3ncc[nH]3)CC2)NCl)nc1Cl
InChIInChI=1S/C22H34Cl2N10O/c23-18-20(26)31-19(25)17(30-18)21(35)32-22(33-24)29-9-3-1-5-15-7-13-34(14-8-15)12-4-2-6-16-27-10-11-28-16/h10-11,15H,1-9,12-14H2,(H,27,28)(H4,25,26,31)(H2,29,32,33,35)
InChIKeyPTJLULWCHDIVHI-UHFFFAOYSA-N
MW525.49 g/mol
LogP2.75
Rot. Bonds11

About 3,5-diamino-6-chloro-N-[N-chloro-N'-[4-[1-[4-(1H-imidazol-2-yl)butyl]piperidin-4-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide

3,5-diamino-6-chloro-N-[N-chloro-N'-[4-[1-[4-(1H-imidazol-2-yl)butyl]piperidin-4-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide (PubChem CID 89275728) has the molecular formula C22H34Cl2N10O and a molecular weight of 525.49 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[N-chloro-N'-[4-[1-[4-(1H-imidazol-2-yl)butyl]piperidin-4-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-6-chloro-N-[N-chloro-N'-[4-[1-[4-(1H-imidazol-2-yl)butyl]piperidin-4-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide
PubChem CID89275728
Molecular FormulaC22H34Cl2N10O
Molecular Weight525.49 g/mol
Exact Mass524.23
IUPAC Name3,5-diamino-6-chloro-N-[N-chloro-N'-[4-[1-[4-(1H-imidazol-2-yl)butyl]piperidin-4-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide
SMILESNc1nc(N)c(C(=O)N/C(=N/CCCCC2CCN(CCCCc3ncc[nH]3)CC2)NCl)nc1Cl
InChIInChI=1S/C22H34Cl2N10O/c23-18-20(26)31-19(25)17(30-18)21(35)32-22(33-24)29-9-3-1-5-15-7-13-34(14-8-15)12-4-2-6-16-27-10-11-28-16/h10-11,15H,1-9,12-14H2,(H,27,28)(H4,25,26,31)(H2,29,32,33,35)
InChIKeyPTJLULWCHDIVHI-UHFFFAOYSA-N
XLogP2.75
TPSA163.23 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.49
LogP ≤ 52.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-6-chloro-N-[N-chloro-N'-[4-[1-[4-(1H-imidazol-2-yl)butyl]piperidin-4-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide?
The IUPAC name of 3,5-diamino-6-chloro-N-[N-chloro-N'-[4-[1-[4-(1H-imidazol-2-yl)butyl]piperidin-4-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide (CID 89275728) is 3,5-diamino-6-chloro-N-[N-chloro-N'-[4-[1-[4-(1H-imidazol-2-yl)butyl]piperidin-4-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide.
What is the SMILES notation for 3,5-diamino-6-chloro-N-[N-chloro-N'-[4-[1-[4-(1H-imidazol-2-yl)butyl]piperidin-4-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide?
The canonical SMILES for 3,5-diamino-6-chloro-N-[N-chloro-N'-[4-[1-[4-(1H-imidazol-2-yl)butyl]piperidin-4-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide is Nc1nc(N)c(C(=O)N/C(=N/CCCCC2CCN(CCCCc3ncc[nH]3)CC2)NCl)nc1Cl.
What is the InChIKey of 3,5-diamino-6-chloro-N-[N-chloro-N'-[4-[1-[4-(1H-imidazol-2-yl)butyl]piperidin-4-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide?
The InChIKey is PTJLULWCHDIVHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34Cl2N10O/c23-18-20(26)31-19(25)17(30-18)21(35)32-22(33-24)29-9-3-1-5-15-7-13-34(14-8-15)12-4-2-6-16-27-10-11-28-16/h10-11,15H,1-9,12-14H2,(H,27,28)(H4,25,26,31)(H2,29,32,33,35).
What are the key properties of 3,5-diamino-6-chloro-N-[N-chloro-N'-[4-[1-[4-(1H-imidazol-2-yl)butyl]piperidin-4-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide?
3,5-diamino-6-chloro-N-[N-chloro-N'-[4-[1-[4-(1H-imidazol-2-yl)butyl]piperidin-4-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide has a molecular weight of 525.49 g/mol, XLogP of 2.75, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-6-chloro-N-[N-chloro-N'-[4-[1-[4-(1H-imidazol-2-yl)butyl]piperidin-4-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide is sourced from PubChem (CID 89275728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).