[6-amino-5-(2-cyclopropyloxyquinoline-6-carboximidoyl)pyrimidin-4-yl]-[(3-methyloxetan-3-yl)methyl]azanium

C22H25N6O2+ — CID 145130115

IUPAC[6-amino-5-(2-cyclopropyloxyquinoline-6-carboximidoyl)pyrimidin-4-yl]-[(3-methyloxetan-3-yl)methyl]azanium
SMILES[H]/N=C(\c1ccc2nc(OC3CC3)ccc2c1)c1c(N)ncnc1[NH2+]CC1(C)COC1
InChIInChI=1S/C22H24N6O2/c1-22(10-29-11-22)9-25-21-18(20(24)26-12-27-21)19(23)14-2-6-16-13(8-14)3-7-17(28-16)30-15-4-5-15/h2-3,6-8,12,15,23H,4-5,9-11H2,1H3,(H3,24,25,26,27)/p+1/b23-19+
InChIKeyHKKKTQYNTWYATD-FCDQGJHFSA-O
MW405.48 g/mol
LogP1.80
Rot. Bonds7

About [6-amino-5-(2-cyclopropyloxyquinoline-6-carboximidoyl)pyrimidin-4-yl]-[(3-methyloxetan-3-yl)methyl]azanium

[6-amino-5-(2-cyclopropyloxyquinoline-6-carboximidoyl)pyrimidin-4-yl]-[(3-methyloxetan-3-yl)methyl]azanium (PubChem CID 145130115) has the molecular formula C22H25N6O2+ and a molecular weight of 405.48 g/mol. Its IUPAC name is [6-amino-5-(2-cyclopropyloxyquinoline-6-carboximidoyl)pyrimidin-4-yl]-[(3-methyloxetan-3-yl)methyl]azanium.

Molecular Properties

Compound Name[6-amino-5-(2-cyclopropyloxyquinoline-6-carboximidoyl)pyrimidin-4-yl]-[(3-methyloxetan-3-yl)methyl]azanium
PubChem CID145130115
Molecular FormulaC22H25N6O2+
Molecular Weight405.48 g/mol
Exact Mass405.20
IUPAC Name[6-amino-5-(2-cyclopropyloxyquinoline-6-carboximidoyl)pyrimidin-4-yl]-[(3-methyloxetan-3-yl)methyl]azanium
SMILES[H]/N=C(\c1ccc2nc(OC3CC3)ccc2c1)c1c(N)ncnc1[NH2+]CC1(C)COC1
InChIInChI=1S/C22H24N6O2/c1-22(10-29-11-22)9-25-21-18(20(24)26-12-27-21)19(23)14-2-6-16-13(8-14)3-7-17(28-16)30-15-4-5-15/h2-3,6-8,12,15,23H,4-5,9-11H2,1H3,(H3,24,25,26,27)/p+1/b23-19+
InChIKeyHKKKTQYNTWYATD-FCDQGJHFSA-O
XLogP1.80
TPSA123.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [6-amino-5-(2-cyclopropyloxyquinoline-6-carboximidoyl)pyrimidin-4-yl]-[(3-methyloxetan-3-yl)methyl]azanium with MolForge

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Related Compounds

1-[[6-amino-5-(6-cyclopropyloxynaphthalene-2-carboximidoyl)pyrimidin-4-yl]amino]-2-methylpropan-2-ol
CID 145130100
[6-amino-5-(2-amino-1,3-benzoxazole-5-carboximidoyl)pyrimidin-4-yl]-(4-carboxybutyl)azanium
CID 147541937
5-(1H-indole-5-carboximidoyl)pyrimidine-4,6-diamine
CID 145071644
5-(2-amino-1,3-benzoxazole-5-carboximidoyl)-4-N-(oxan-4-yl)pyrimidine-4,6-diamine
CID 90763598
1-[[6-amino-5-(6-ethoxynaphthalene-2-carboximidoyl)pyrimidin-4-yl]amino]-2-methylpropan-2-ol
CID 145130159
3-[[4-amino-3-(2-cyclopropyloxyquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]azetidin-3-ol
CID 122443099
4-N-cyclopentyl-5-(2-methyl-1,3-benzothiazole-6-carboximidoyl)pyrimidine-4,6-diamine
CID 91258608
5-(6-ethoxynaphthalene-2-carboximidoyl)-4-N-(2-methylpropyl)pyrimidine-4,6-diamine
CID 145130112
1-[4-[[6-amino-5-(2-amino-1-benzofuran-5-carboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]ethanone
CID 123457888
4-N-(2-methoxy-5-phenylphenyl)-5-(naphthalene-2-carboximidoyl)pyrimidine-4,6-diamine
CID 145388019
3-[[6-amino-5-(2-amino-1,3-benzoxazole-5-carboximidoyl)pyrimidin-4-yl]amino]cyclobutan-1-one
CID 90719811
5-[4-(difluoromethoxy)-3-fluorobenzenecarboximidoyl]pyrimidine-4,6-diamine
CID 123591076

Frequently Asked Questions

What is the IUPAC name of [6-amino-5-(2-cyclopropyloxyquinoline-6-carboximidoyl)pyrimidin-4-yl]-[(3-methyloxetan-3-yl)methyl]azanium?
The IUPAC name of [6-amino-5-(2-cyclopropyloxyquinoline-6-carboximidoyl)pyrimidin-4-yl]-[(3-methyloxetan-3-yl)methyl]azanium (CID 145130115) is [6-amino-5-(2-cyclopropyloxyquinoline-6-carboximidoyl)pyrimidin-4-yl]-[(3-methyloxetan-3-yl)methyl]azanium.
What is the SMILES notation for [6-amino-5-(2-cyclopropyloxyquinoline-6-carboximidoyl)pyrimidin-4-yl]-[(3-methyloxetan-3-yl)methyl]azanium?
The canonical SMILES for [6-amino-5-(2-cyclopropyloxyquinoline-6-carboximidoyl)pyrimidin-4-yl]-[(3-methyloxetan-3-yl)methyl]azanium is [H]/N=C(\c1ccc2nc(OC3CC3)ccc2c1)c1c(N)ncnc1[NH2+]CC1(C)COC1.
What is the InChIKey of [6-amino-5-(2-cyclopropyloxyquinoline-6-carboximidoyl)pyrimidin-4-yl]-[(3-methyloxetan-3-yl)methyl]azanium?
The InChIKey is HKKKTQYNTWYATD-FCDQGJHFSA-O. The full InChI is InChI=1S/C22H24N6O2/c1-22(10-29-11-22)9-25-21-18(20(24)26-12-27-21)19(23)14-2-6-16-13(8-14)3-7-17(28-16)30-15-4-5-15/h2-3,6-8,12,15,23H,4-5,9-11H2,1H3,(H3,24,25,26,27)/p+1/b23-19+.
What are the key properties of [6-amino-5-(2-cyclopropyloxyquinoline-6-carboximidoyl)pyrimidin-4-yl]-[(3-methyloxetan-3-yl)methyl]azanium?
[6-amino-5-(2-cyclopropyloxyquinoline-6-carboximidoyl)pyrimidin-4-yl]-[(3-methyloxetan-3-yl)methyl]azanium has a molecular weight of 405.48 g/mol, XLogP of 1.80, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-amino-5-(2-cyclopropyloxyquinoline-6-carboximidoyl)pyrimidin-4-yl]-[(3-methyloxetan-3-yl)methyl]azanium is sourced from PubChem (CID 145130115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).