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

C22H35ClN10O — CID 11168497

IUPAC3,5-diamino-6-chloro-N-[N'-[4-[1-[4-(1H-imidazol-2-yl)butyl]piperidin-4-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide
SMILESN/C(=N\CCCCC1CCN(CCCCc2ncc[nH]2)CC1)NC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C22H35ClN10O/c23-18-20(25)31-19(24)17(30-18)21(34)32-22(26)29-9-3-1-5-15-7-13-33(14-8-15)12-4-2-6-16-27-10-11-28-16/h10-11,15H,1-9,12-14H2,(H,27,28)(H4,24,25,31)(H3,26,29,32,34)
InChIKeyDUIDDFBWNAUCNK-UHFFFAOYSA-N
MW491.04 g/mol
LogP1.97
Rot. Bonds11

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

3,5-diamino-6-chloro-N-[N'-[4-[1-[4-(1H-imidazol-2-yl)butyl]piperidin-4-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide (PubChem CID 11168497) has the molecular formula C22H35ClN10O and a molecular weight of 491.04 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[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'-[4-[1-[4-(1H-imidazol-2-yl)butyl]piperidin-4-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide
PubChem CID11168497
Molecular FormulaC22H35ClN10O
Molecular Weight491.04 g/mol
Exact Mass490.27
IUPAC Name3,5-diamino-6-chloro-N-[N'-[4-[1-[4-(1H-imidazol-2-yl)butyl]piperidin-4-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide
SMILESN/C(=N\CCCCC1CCN(CCCCc2ncc[nH]2)CC1)NC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C22H35ClN10O/c23-18-20(25)31-19(24)17(30-18)21(34)32-22(26)29-9-3-1-5-15-7-13-33(14-8-15)12-4-2-6-16-27-10-11-28-16/h10-11,15H,1-9,12-14H2,(H,27,28)(H4,24,25,31)(H3,26,29,32,34)
InChIKeyDUIDDFBWNAUCNK-UHFFFAOYSA-N
XLogP1.97
TPSA177.22 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.04
LogP ≤ 51.97
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'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-6-chloro-N-[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'-[4-[1-[4-(1H-imidazol-2-yl)butyl]piperidin-4-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide (CID 11168497) is 3,5-diamino-6-chloro-N-[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'-[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'-[4-[1-[4-(1H-imidazol-2-yl)butyl]piperidin-4-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide is N/C(=N\CCCCC1CCN(CCCCc2ncc[nH]2)CC1)NC(=O)c1nc(Cl)c(N)nc1N.
What is the InChIKey of 3,5-diamino-6-chloro-N-[N'-[4-[1-[4-(1H-imidazol-2-yl)butyl]piperidin-4-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide?
The InChIKey is DUIDDFBWNAUCNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35ClN10O/c23-18-20(25)31-19(24)17(30-18)21(34)32-22(26)29-9-3-1-5-15-7-13-33(14-8-15)12-4-2-6-16-27-10-11-28-16/h10-11,15H,1-9,12-14H2,(H,27,28)(H4,24,25,31)(H3,26,29,32,34).
What are the key properties of 3,5-diamino-6-chloro-N-[N'-[4-[1-[4-(1H-imidazol-2-yl)butyl]piperidin-4-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide?
3,5-diamino-6-chloro-N-[N'-[4-[1-[4-(1H-imidazol-2-yl)butyl]piperidin-4-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide has a molecular weight of 491.04 g/mol, XLogP of 1.97, 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'-[4-[1-[4-(1H-imidazol-2-yl)butyl]piperidin-4-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide is sourced from PubChem (CID 11168497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).