2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-(6-oxa-2-azaspiro[3.4]octan-2-yl)pyrido[3,4-d]pyrimidin-6-amine;1-ethoxypropane

C26H33Cl2N5O4 — CID 142380853

IUPAC2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-(6-oxa-2-azaspiro[3.4]octan-2-yl)pyrido[3,4-d]pyrimidin-6-amine;1-ethoxypropane
SMILESCCCOCC.COc1cc(OC)c(Cl)c(-c2nc(N3CC4(CCOC4)C3)c3cc(N)ncc3n2)c1Cl
InChIInChI=1S/C21H21Cl2N5O3.C5H12O/c1-29-13-6-14(30-2)18(23)16(17(13)22)19-26-12-7-25-15(24)5-11(12)20(27-19)28-8-21(9-28)3-4-31-10-21;1-3-5-6-4-2/h5-7H,3-4,8-10H2,1-2H3,(H2,24,25);3-5H2,1-2H3
InChIKeyAMFLUNDDAZSWES-UHFFFAOYSA-N
MW550.49 g/mol
LogP5.26
Rot. Bonds7

About 2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-(6-oxa-2-azaspiro[3.4]octan-2-yl)pyrido[3,4-d]pyrimidin-6-amine;1-ethoxypropane

2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-(6-oxa-2-azaspiro[3.4]octan-2-yl)pyrido[3,4-d]pyrimidin-6-amine;1-ethoxypropane (PubChem CID 142380853) has the molecular formula C26H33Cl2N5O4 and a molecular weight of 550.49 g/mol. Its IUPAC name is 2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-(6-oxa-2-azaspiro[3.4]octan-2-yl)pyrido[3,4-d]pyrimidin-6-amine;1-ethoxypropane.

Molecular Properties

Compound Name2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-(6-oxa-2-azaspiro[3.4]octan-2-yl)pyrido[3,4-d]pyrimidin-6-amine;1-ethoxypropane
PubChem CID142380853
Molecular FormulaC26H33Cl2N5O4
Molecular Weight550.49 g/mol
Exact Mass549.19
IUPAC Name2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-(6-oxa-2-azaspiro[3.4]octan-2-yl)pyrido[3,4-d]pyrimidin-6-amine;1-ethoxypropane
SMILESCCCOCC.COc1cc(OC)c(Cl)c(-c2nc(N3CC4(CCOC4)C3)c3cc(N)ncc3n2)c1Cl
InChIInChI=1S/C21H21Cl2N5O3.C5H12O/c1-29-13-6-14(30-2)18(23)16(17(13)22)19-26-12-7-25-15(24)5-11(12)20(27-19)28-8-21(9-28)3-4-31-10-21;1-3-5-6-4-2/h5-7H,3-4,8-10H2,1-2H3,(H2,24,25);3-5H2,1-2H3
InChIKeyAMFLUNDDAZSWES-UHFFFAOYSA-N
XLogP5.26
TPSA104.85 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.49
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-(6-oxa-2-azaspiro[3.4]octan-2-yl)pyrido[3,4-d]pyrimidin-6-amine;1-ethoxypropane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-(6-oxa-2-azaspiro[3.4]octan-2-yl)pyrido[3,4-d]pyrimidin-6-amine;1-ethoxypropane?
The IUPAC name of 2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-(6-oxa-2-azaspiro[3.4]octan-2-yl)pyrido[3,4-d]pyrimidin-6-amine;1-ethoxypropane (CID 142380853) is 2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-(6-oxa-2-azaspiro[3.4]octan-2-yl)pyrido[3,4-d]pyrimidin-6-amine;1-ethoxypropane.
What is the SMILES notation for 2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-(6-oxa-2-azaspiro[3.4]octan-2-yl)pyrido[3,4-d]pyrimidin-6-amine;1-ethoxypropane?
The canonical SMILES for 2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-(6-oxa-2-azaspiro[3.4]octan-2-yl)pyrido[3,4-d]pyrimidin-6-amine;1-ethoxypropane is CCCOCC.COc1cc(OC)c(Cl)c(-c2nc(N3CC4(CCOC4)C3)c3cc(N)ncc3n2)c1Cl.
What is the InChIKey of 2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-(6-oxa-2-azaspiro[3.4]octan-2-yl)pyrido[3,4-d]pyrimidin-6-amine;1-ethoxypropane?
The InChIKey is AMFLUNDDAZSWES-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2N5O3.C5H12O/c1-29-13-6-14(30-2)18(23)16(17(13)22)19-26-12-7-25-15(24)5-11(12)20(27-19)28-8-21(9-28)3-4-31-10-21;1-3-5-6-4-2/h5-7H,3-4,8-10H2,1-2H3,(H2,24,25);3-5H2,1-2H3.
What are the key properties of 2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-(6-oxa-2-azaspiro[3.4]octan-2-yl)pyrido[3,4-d]pyrimidin-6-amine;1-ethoxypropane?
2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-(6-oxa-2-azaspiro[3.4]octan-2-yl)pyrido[3,4-d]pyrimidin-6-amine;1-ethoxypropane has a molecular weight of 550.49 g/mol, XLogP of 5.26, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-(6-oxa-2-azaspiro[3.4]octan-2-yl)pyrido[3,4-d]pyrimidin-6-amine;1-ethoxypropane is sourced from PubChem (CID 142380853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).