1-[5-amino-6-[2-methylpropyl(oxan-4-yl)amino]-3-pyridinyl]cyclopropane-1-carbaldehyde;methoxyethane

C21H35N3O3 — CID 142509439

IUPAC1-[5-amino-6-[2-methylpropyl(oxan-4-yl)amino]-3-pyridinyl]cyclopropane-1-carbaldehyde;methoxyethane
SMILESCC(C)CN(c1ncc(C2(C=O)CC2)cc1N)C1CCOCC1.CCOC
InChIInChI=1S/C18H27N3O2.C3H8O/c1-13(2)11-21(15-3-7-23-8-4-15)17-16(19)9-14(10-20-17)18(12-22)5-6-18;1-3-4-2/h9-10,12-13,15H,3-8,11,19H2,1-2H3;3H2,1-2H3
InChIKeyXFWXVHJGKYWQAT-UHFFFAOYSA-N
MW377.53 g/mol
LogP3.19
Rot. Bonds7

About 1-[5-amino-6-[2-methylpropyl(oxan-4-yl)amino]-3-pyridinyl]cyclopropane-1-carbaldehyde;methoxyethane

1-[5-amino-6-[2-methylpropyl(oxan-4-yl)amino]-3-pyridinyl]cyclopropane-1-carbaldehyde;methoxyethane (PubChem CID 142509439) has the molecular formula C21H35N3O3 and a molecular weight of 377.53 g/mol. Its IUPAC name is 1-[5-amino-6-[2-methylpropyl(oxan-4-yl)amino]-3-pyridinyl]cyclopropane-1-carbaldehyde;methoxyethane.

Molecular Properties

Compound Name1-[5-amino-6-[2-methylpropyl(oxan-4-yl)amino]-3-pyridinyl]cyclopropane-1-carbaldehyde;methoxyethane
PubChem CID142509439
Molecular FormulaC21H35N3O3
Molecular Weight377.53 g/mol
Exact Mass377.27
IUPAC Name1-[5-amino-6-[2-methylpropyl(oxan-4-yl)amino]-3-pyridinyl]cyclopropane-1-carbaldehyde;methoxyethane
SMILESCC(C)CN(c1ncc(C2(C=O)CC2)cc1N)C1CCOCC1.CCOC
InChIInChI=1S/C18H27N3O2.C3H8O/c1-13(2)11-21(15-3-7-23-8-4-15)17-16(19)9-14(10-20-17)18(12-22)5-6-18;1-3-4-2/h9-10,12-13,15H,3-8,11,19H2,1-2H3;3H2,1-2H3
InChIKeyXFWXVHJGKYWQAT-UHFFFAOYSA-N
XLogP3.19
TPSA77.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.53
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[1-[5-amino-6-[2-methylpropyl(oxan-4-yl)amino]-3-pyridinyl]cyclopropyl]ethanone
CID 157158321
1-[3-[[6-(methoxymethyl)-3-pyridinyl]amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclopropane-1-carbaldehyde
CID 137393302
1-[3-[(2-methoxypyrimidin-5-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclopropane-1-carbaldehyde;N-methylsulfanylmethanamine
CID 142509418
ethyl (3R)-3-[5-amino-6-[cyclohexyl(2-methylpropyl)amino]-3-pyridinyl]butanoate
CID 142383706
1-[4-[(5-ethyl-2-pyridinyl)amino]-5-[2-methylpropyl(oxan-4-yl)amino]-2-pyridinyl]cyclopropane-1-carbaldehyde;methane
CID 142509422
ethyl (E)-3-[6-[2-methylpropyl(oxan-4-yl)amino]-5-nitro-3-pyridinyl]but-2-enoate
CID 135177057
methyl (E)-3-[6-[2-methylpropyl(oxan-4-yl)amino]-5-nitro-3-pyridinyl]but-2-enoate
CID 135177284
methyl 1-[6-[ethyl(oxan-4-yl)amino]-5-nitro-3-pyridinyl]cyclobutane-1-carboxylate
CID 130331116
(3R)-3-[6-[2-methylpropyl(oxan-4-yl)amino]-5-nitro-3-pyridinyl]butanoic acid
CID 135151898
2-[ethyl(oxan-4-yl)amino]-5-methylpyridine-3-carbaldehyde
CID 118880411
methyl 1-[5-[2-methylpropyl(oxan-4-yl)amino]-4-nitro-2-pyridinyl]cyclopropane-1-carboxylate
CID 137373308
methyl (3R)-3-[3-amino-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoate
CID 135153246

Frequently Asked Questions

What is the IUPAC name of 1-[5-amino-6-[2-methylpropyl(oxan-4-yl)amino]-3-pyridinyl]cyclopropane-1-carbaldehyde;methoxyethane?
The IUPAC name of 1-[5-amino-6-[2-methylpropyl(oxan-4-yl)amino]-3-pyridinyl]cyclopropane-1-carbaldehyde;methoxyethane (CID 142509439) is 1-[5-amino-6-[2-methylpropyl(oxan-4-yl)amino]-3-pyridinyl]cyclopropane-1-carbaldehyde;methoxyethane.
What is the SMILES notation for 1-[5-amino-6-[2-methylpropyl(oxan-4-yl)amino]-3-pyridinyl]cyclopropane-1-carbaldehyde;methoxyethane?
The canonical SMILES for 1-[5-amino-6-[2-methylpropyl(oxan-4-yl)amino]-3-pyridinyl]cyclopropane-1-carbaldehyde;methoxyethane is CC(C)CN(c1ncc(C2(C=O)CC2)cc1N)C1CCOCC1.CCOC.
What is the InChIKey of 1-[5-amino-6-[2-methylpropyl(oxan-4-yl)amino]-3-pyridinyl]cyclopropane-1-carbaldehyde;methoxyethane?
The InChIKey is XFWXVHJGKYWQAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2.C3H8O/c1-13(2)11-21(15-3-7-23-8-4-15)17-16(19)9-14(10-20-17)18(12-22)5-6-18;1-3-4-2/h9-10,12-13,15H,3-8,11,19H2,1-2H3;3H2,1-2H3.
What are the key properties of 1-[5-amino-6-[2-methylpropyl(oxan-4-yl)amino]-3-pyridinyl]cyclopropane-1-carbaldehyde;methoxyethane?
1-[5-amino-6-[2-methylpropyl(oxan-4-yl)amino]-3-pyridinyl]cyclopropane-1-carbaldehyde;methoxyethane has a molecular weight of 377.53 g/mol, XLogP of 3.19, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-amino-6-[2-methylpropyl(oxan-4-yl)amino]-3-pyridinyl]cyclopropane-1-carbaldehyde;methoxyethane is sourced from PubChem (CID 142509439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).