3-N-butan-2-yl-2-ethanimidoyl-6-(2-ethoxy-3-pyridinyl)-4-N-[(2-methyltetrazol-5-yl)methyl]pyridine-3,4-diamine

C21H29N9O — CID 155773321

IUPAC3-N-butan-2-yl-2-ethanimidoyl-6-(2-ethoxy-3-pyridinyl)-4-N-[(2-methyltetrazol-5-yl)methyl]pyridine-3,4-diamine
SMILES[H]/N=C(\C)c1nc(-c2cccnc2OCC)cc(NCc2nnn(C)n2)c1NC(C)CC
InChIInChI=1S/C21H29N9O/c1-6-13(3)25-20-17(24-12-18-27-29-30(5)28-18)11-16(26-19(20)14(4)22)15-9-8-10-23-21(15)31-7-2/h8-11,13,22,25H,6-7,12H2,1-5H3,(H,24,26)/b22-14+
InChIKeyKPXIVBJCVBNAQF-HYARGMPZSA-N
MW423.53 g/mol
LogP3.28
Rot. Bonds10

About 3-N-butan-2-yl-2-ethanimidoyl-6-(2-ethoxy-3-pyridinyl)-4-N-[(2-methyltetrazol-5-yl)methyl]pyridine-3,4-diamine

3-N-butan-2-yl-2-ethanimidoyl-6-(2-ethoxy-3-pyridinyl)-4-N-[(2-methyltetrazol-5-yl)methyl]pyridine-3,4-diamine (PubChem CID 155773321) has the molecular formula C21H29N9O and a molecular weight of 423.53 g/mol. Its IUPAC name is 3-N-butan-2-yl-2-ethanimidoyl-6-(2-ethoxy-3-pyridinyl)-4-N-[(2-methyltetrazol-5-yl)methyl]pyridine-3,4-diamine.

Molecular Properties

Compound Name3-N-butan-2-yl-2-ethanimidoyl-6-(2-ethoxy-3-pyridinyl)-4-N-[(2-methyltetrazol-5-yl)methyl]pyridine-3,4-diamine
PubChem CID155773321
Molecular FormulaC21H29N9O
Molecular Weight423.53 g/mol
Exact Mass423.25
IUPAC Name3-N-butan-2-yl-2-ethanimidoyl-6-(2-ethoxy-3-pyridinyl)-4-N-[(2-methyltetrazol-5-yl)methyl]pyridine-3,4-diamine
SMILES[H]/N=C(\C)c1nc(-c2cccnc2OCC)cc(NCc2nnn(C)n2)c1NC(C)CC
InChIInChI=1S/C21H29N9O/c1-6-13(3)25-20-17(24-12-18-27-29-30(5)28-18)11-16(26-19(20)14(4)22)15-9-8-10-23-21(15)31-7-2/h8-11,13,22,25H,6-7,12H2,1-5H3,(H,24,26)/b22-14+
InChIKeyKPXIVBJCVBNAQF-HYARGMPZSA-N
XLogP3.28
TPSA126.52 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.53
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-ethanimidoyl-6-(2-ethoxy-3-pyridinyl)-4-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-3-N-propan-2-ylpyridine-3,4-diamine
CID 155028608
2-ethanimidoyl-6-(2-ethoxy-3-pyridinyl)-4-N-[(2-methyl-1,3-oxazol-5-yl)methyl]-3-N-propan-2-ylpyridine-3,4-diamine
CID 146420510
2-ethanimidoyl-6-(2-ethoxy-3-pyridinyl)-4-N-[(6-methoxy-2-pyridinyl)methyl]-3-N-propan-2-ylpyridine-3,4-diamine
CID 155028589
2-ethanimidoyl-6-(2-ethoxy-3-pyridinyl)-4-ethynyl-N-propan-2-ylpyridin-3-amine
CID 138746649
2-ethanimidoyl-6-(2-ethoxy-3-pyridinyl)-4-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-N-(oxetan-3-yl)pyridine-3,4-diamine
CID 142604698
2-(3,3-difluoropropanimidoyl)-6-(2-ethoxy-3-pyridinyl)-3-N-propan-2-yl-4-N-(1H-pyrazol-4-ylmethyl)pyridine-3,4-diamine;methane
CID 159473705
4-N-[[1-(difluoromethyl)pyrazol-4-yl]methyl]-2-ethanimidoyl-6-(2-ethoxy-3-pyridinyl)-4-N-[(4-methoxyphenyl)methyl]-3-N-propan-2-ylpyridine-3,4-diamine
CID 142608537
N-(1-aminoethylidene)-2-[[5-(2-ethoxy-3-pyridinyl)-3-methyl-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-yl]amino]ethanimidamide
CID 138746762
3-[4-chloro-6-(2-ethoxy-3-pyridinyl)-3-(propan-2-ylamino)-2-pyridinyl]-3-iminopropane-1,2-diol
CID 138746663
ethanimidoyl 2-[[1-butan-2-yl-5-(2-ethoxy-3-pyridinyl)-2-ethyl-3-methylpyrrolo[3,2-b]pyridin-7-yl]amino]ethanimidate
CID 145436223
2-N-methyl-3-(2-methylpropanimidoyl)-4-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-6-(2-propoxy-3-pyridinyl)pyridine-2,4-diamine
CID 156570616
2-[[2-ethanimidoyl-6-(2-ethoxy-3-pyridinyl)-4-pyridinyl]amino]-N'-(methyliminomethyl)ethanimidamide
CID 146420536

Frequently Asked Questions

What is the IUPAC name of 3-N-butan-2-yl-2-ethanimidoyl-6-(2-ethoxy-3-pyridinyl)-4-N-[(2-methyltetrazol-5-yl)methyl]pyridine-3,4-diamine?
The IUPAC name of 3-N-butan-2-yl-2-ethanimidoyl-6-(2-ethoxy-3-pyridinyl)-4-N-[(2-methyltetrazol-5-yl)methyl]pyridine-3,4-diamine (CID 155773321) is 3-N-butan-2-yl-2-ethanimidoyl-6-(2-ethoxy-3-pyridinyl)-4-N-[(2-methyltetrazol-5-yl)methyl]pyridine-3,4-diamine.
What is the SMILES notation for 3-N-butan-2-yl-2-ethanimidoyl-6-(2-ethoxy-3-pyridinyl)-4-N-[(2-methyltetrazol-5-yl)methyl]pyridine-3,4-diamine?
The canonical SMILES for 3-N-butan-2-yl-2-ethanimidoyl-6-(2-ethoxy-3-pyridinyl)-4-N-[(2-methyltetrazol-5-yl)methyl]pyridine-3,4-diamine is [H]/N=C(\C)c1nc(-c2cccnc2OCC)cc(NCc2nnn(C)n2)c1NC(C)CC.
What is the InChIKey of 3-N-butan-2-yl-2-ethanimidoyl-6-(2-ethoxy-3-pyridinyl)-4-N-[(2-methyltetrazol-5-yl)methyl]pyridine-3,4-diamine?
The InChIKey is KPXIVBJCVBNAQF-HYARGMPZSA-N. The full InChI is InChI=1S/C21H29N9O/c1-6-13(3)25-20-17(24-12-18-27-29-30(5)28-18)11-16(26-19(20)14(4)22)15-9-8-10-23-21(15)31-7-2/h8-11,13,22,25H,6-7,12H2,1-5H3,(H,24,26)/b22-14+.
What are the key properties of 3-N-butan-2-yl-2-ethanimidoyl-6-(2-ethoxy-3-pyridinyl)-4-N-[(2-methyltetrazol-5-yl)methyl]pyridine-3,4-diamine?
3-N-butan-2-yl-2-ethanimidoyl-6-(2-ethoxy-3-pyridinyl)-4-N-[(2-methyltetrazol-5-yl)methyl]pyridine-3,4-diamine has a molecular weight of 423.53 g/mol, XLogP of 3.28, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-butan-2-yl-2-ethanimidoyl-6-(2-ethoxy-3-pyridinyl)-4-N-[(2-methyltetrazol-5-yl)methyl]pyridine-3,4-diamine is sourced from PubChem (CID 155773321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).