3,5-diamino-6-chloro-N-[N'-[4-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide

C22H30ClN7O4 — CID 10239060

IUPAC3,5-diamino-6-chloro-N-[N'-[4-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
SMILESCC1(C)OCC(COc2ccc(CCCC/N=C(\N)NC(=O)c3nc(Cl)c(N)nc3N)cc2)O1
InChIInChI=1S/C22H30ClN7O4/c1-22(2)33-12-15(34-22)11-32-14-8-6-13(7-9-14)5-3-4-10-27-21(26)30-20(31)16-18(24)29-19(25)17(23)28-16/h6-9,15H,3-5,10-12H2,1-2H3,(H4,24,25,29)(H3,26,27,30,31)
InChIKeyYZKCXYDEMSBHAV-UHFFFAOYSA-N
MW491.98 g/mol
LogP1.89
Rot. Bonds9

About 3,5-diamino-6-chloro-N-[N'-[4-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide

3,5-diamino-6-chloro-N-[N'-[4-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide (PubChem CID 10239060) has the molecular formula C22H30ClN7O4 and a molecular weight of 491.98 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[N'-[4-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-6-chloro-N-[N'-[4-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
PubChem CID10239060
Molecular FormulaC22H30ClN7O4
Molecular Weight491.98 g/mol
Exact Mass491.20
IUPAC Name3,5-diamino-6-chloro-N-[N'-[4-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
SMILESCC1(C)OCC(COc2ccc(CCCC/N=C(\N)NC(=O)c3nc(Cl)c(N)nc3N)cc2)O1
InChIInChI=1S/C22H30ClN7O4/c1-22(2)33-12-15(34-22)11-32-14-8-6-13(7-9-14)5-3-4-10-27-21(26)30-20(31)16-18(24)29-19(25)17(23)28-16/h6-9,15H,3-5,10-12H2,1-2H3,(H4,24,25,29)(H3,26,27,30,31)
InChIKeyYZKCXYDEMSBHAV-UHFFFAOYSA-N
XLogP1.89
TPSA172.99 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.98
LogP ≤ 51.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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'}

Analyze 3,5-diamino-6-chloro-N-[N'-[4-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-6-chloro-N-[N'-[4-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?
The IUPAC name of 3,5-diamino-6-chloro-N-[N'-[4-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide (CID 10239060) is 3,5-diamino-6-chloro-N-[N'-[4-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide.
What is the SMILES notation for 3,5-diamino-6-chloro-N-[N'-[4-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?
The canonical SMILES for 3,5-diamino-6-chloro-N-[N'-[4-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide is CC1(C)OCC(COc2ccc(CCCC/N=C(\N)NC(=O)c3nc(Cl)c(N)nc3N)cc2)O1.
What is the InChIKey of 3,5-diamino-6-chloro-N-[N'-[4-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?
The InChIKey is YZKCXYDEMSBHAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClN7O4/c1-22(2)33-12-15(34-22)11-32-14-8-6-13(7-9-14)5-3-4-10-27-21(26)30-20(31)16-18(24)29-19(25)17(23)28-16/h6-9,15H,3-5,10-12H2,1-2H3,(H4,24,25,29)(H3,26,27,30,31).
What are the key properties of 3,5-diamino-6-chloro-N-[N'-[4-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?
3,5-diamino-6-chloro-N-[N'-[4-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide has a molecular weight of 491.98 g/mol, XLogP of 1.89, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-6-chloro-N-[N'-[4-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide is sourced from PubChem (CID 10239060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).