3,5-diamino-N-[N'-[4-[4-(3-aminopropanoylamino)cyclohexyl]butyl]carbamimidoyl]-6-methylpyrazine-2-carboxamide

C20H35N9O2 — CID 143005697

IUPAC3,5-diamino-N-[N'-[4-[4-(3-aminopropanoylamino)cyclohexyl]butyl]carbamimidoyl]-6-methylpyrazine-2-carboxamide
SMILESCc1nc(C(=O)N/C(N)=N/CCCCC2CCC(NC(=O)CCN)CC2)c(N)nc1N
InChIInChI=1S/C20H35N9O2/c1-12-17(22)28-18(23)16(26-12)19(31)29-20(24)25-11-3-2-4-13-5-7-14(8-6-13)27-15(30)9-10-21/h13-14H,2-11,21H2,1H3,(H,27,30)(H4,22,23,28)(H3,24,25,29,31)
InChIKeyBWZZAFGWZLQWSF-UHFFFAOYSA-N
MW433.56 g/mol
LogP0.19
Rot. Bonds9

About 3,5-diamino-N-[N'-[4-[4-(3-aminopropanoylamino)cyclohexyl]butyl]carbamimidoyl]-6-methylpyrazine-2-carboxamide

3,5-diamino-N-[N'-[4-[4-(3-aminopropanoylamino)cyclohexyl]butyl]carbamimidoyl]-6-methylpyrazine-2-carboxamide (PubChem CID 143005697) has the molecular formula C20H35N9O2 and a molecular weight of 433.56 g/mol. Its IUPAC name is 3,5-diamino-N-[N'-[4-[4-(3-aminopropanoylamino)cyclohexyl]butyl]carbamimidoyl]-6-methylpyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-N-[N'-[4-[4-(3-aminopropanoylamino)cyclohexyl]butyl]carbamimidoyl]-6-methylpyrazine-2-carboxamide
PubChem CID143005697
Molecular FormulaC20H35N9O2
Molecular Weight433.56 g/mol
Exact Mass433.29
IUPAC Name3,5-diamino-N-[N'-[4-[4-(3-aminopropanoylamino)cyclohexyl]butyl]carbamimidoyl]-6-methylpyrazine-2-carboxamide
SMILESCc1nc(C(=O)N/C(N)=N/CCCCC2CCC(NC(=O)CCN)CC2)c(N)nc1N
InChIInChI=1S/C20H35N9O2/c1-12-17(22)28-18(23)16(26-12)19(31)29-20(24)25-11-3-2-4-13-5-7-14(8-6-13)27-15(30)9-10-21/h13-14H,2-11,21H2,1H3,(H,27,30)(H4,22,23,28)(H3,24,25,29,31)
InChIKeyBWZZAFGWZLQWSF-UHFFFAOYSA-N
XLogP0.19
TPSA200.42 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.56
LogP ≤ 50.19
H-Bond Donors ≤ 56
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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Related Compounds

3,5-diamino-N-[N'-[4-[4-[3-(1-aminoethylideneamino)propanoylamino]piperidin-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
CID 59641724
3,5-diamino-6-chloro-N-[N'-[4-(1-methylpiperidin-4-yl)butyl]carbamimidoyl]pyrazine-2-carboxamide
CID 89302969
3,5-diamino-N-[N'-[4-(1-butylpiperidin-4-yl)butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
CID 59641701
3,5-diamino-N-[N'-(6-aminohexyl)carbamimidoyl]-6-chloropyrazine-2-carboxamide
CID 59714739
3,5-diamino-N-[N'-[8-[2-(dimethylamino)ethoxy]-4,4,6,6-tetramethyloctyl]carbamimidoyl]-6-methylpyrazine-2-carboxamide
CID 143018114
3,5-diamino-N-[N'-[12-(1-aminoethylideneamino)dodecyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;dihydrochloride
CID 159356412
3,5-diamino-N-[N'-[4-[4-[2-(diaminomethylideneamino)ethylcarbamoyl]phenyl]butyl]carbamimidoyl]-6-methylpyrazine-2-carboxamide
CID 143641268
3,5-diamino-N-[N'-[4-[4-(3-aminopropanoylamino)phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
CID 10072318
3,5-diamino-N-[N'-[6-[3-(1-aminoethylideneamino)propanoylamino]hexyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
CID 59714691
3,5-diamino-6-methyl-N-[N'-(6,6,8,8-tetramethylnonyl)carbamimidoyl]pyrazine-2-carboxamide;2-methoxy-N,N-bis[(2-methyl-1,3-dioxan-4-yl)methyl]ethanamine
CID 143018106
2-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethoxy]ethyl 2-[4-(ethoxycarbonylamino)cyclohexyl]acetate
CID 158545866
3,5-diamino-N-[N'-[4-[4-[3-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]propylamino]piperidin-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
CID 59468294

Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-N-[N'-[4-[4-(3-aminopropanoylamino)cyclohexyl]butyl]carbamimidoyl]-6-methylpyrazine-2-carboxamide?
The IUPAC name of 3,5-diamino-N-[N'-[4-[4-(3-aminopropanoylamino)cyclohexyl]butyl]carbamimidoyl]-6-methylpyrazine-2-carboxamide (CID 143005697) is 3,5-diamino-N-[N'-[4-[4-(3-aminopropanoylamino)cyclohexyl]butyl]carbamimidoyl]-6-methylpyrazine-2-carboxamide.
What is the SMILES notation for 3,5-diamino-N-[N'-[4-[4-(3-aminopropanoylamino)cyclohexyl]butyl]carbamimidoyl]-6-methylpyrazine-2-carboxamide?
The canonical SMILES for 3,5-diamino-N-[N'-[4-[4-(3-aminopropanoylamino)cyclohexyl]butyl]carbamimidoyl]-6-methylpyrazine-2-carboxamide is Cc1nc(C(=O)N/C(N)=N/CCCCC2CCC(NC(=O)CCN)CC2)c(N)nc1N.
What is the InChIKey of 3,5-diamino-N-[N'-[4-[4-(3-aminopropanoylamino)cyclohexyl]butyl]carbamimidoyl]-6-methylpyrazine-2-carboxamide?
The InChIKey is BWZZAFGWZLQWSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N9O2/c1-12-17(22)28-18(23)16(26-12)19(31)29-20(24)25-11-3-2-4-13-5-7-14(8-6-13)27-15(30)9-10-21/h13-14H,2-11,21H2,1H3,(H,27,30)(H4,22,23,28)(H3,24,25,29,31).
What are the key properties of 3,5-diamino-N-[N'-[4-[4-(3-aminopropanoylamino)cyclohexyl]butyl]carbamimidoyl]-6-methylpyrazine-2-carboxamide?
3,5-diamino-N-[N'-[4-[4-(3-aminopropanoylamino)cyclohexyl]butyl]carbamimidoyl]-6-methylpyrazine-2-carboxamide has a molecular weight of 433.56 g/mol, XLogP of 0.19, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-N-[N'-[4-[4-(3-aminopropanoylamino)cyclohexyl]butyl]carbamimidoyl]-6-methylpyrazine-2-carboxamide is sourced from PubChem (CID 143005697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).