4-N-(2-methoxyethyl)-6-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrido[3,2-d]pyrimidine-2,4-diamine

C22H28N6O — CID 166633575

IUPAC4-N-(2-methoxyethyl)-6-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrido[3,2-d]pyrimidine-2,4-diamine
SMILESCOCCNc1nc(N)nc2ccc(Cc3ccc(CN4CCCC4)cc3)nc12
InChIInChI=1S/C22H28N6O/c1-29-13-10-24-21-20-19(26-22(23)27-21)9-8-18(25-20)14-16-4-6-17(7-5-16)15-28-11-2-3-12-28/h4-9H,2-3,10-15H2,1H3,(H3,23,24,26,27)
InChIKeyXDIISCIYOKDQQX-UHFFFAOYSA-N
MW392.51 g/mol
LogP2.85
Rot. Bonds8

About 4-N-(2-methoxyethyl)-6-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrido[3,2-d]pyrimidine-2,4-diamine

4-N-(2-methoxyethyl)-6-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrido[3,2-d]pyrimidine-2,4-diamine (PubChem CID 166633575) has the molecular formula C22H28N6O and a molecular weight of 392.51 g/mol. Its IUPAC name is 4-N-(2-methoxyethyl)-6-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrido[3,2-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(2-methoxyethyl)-6-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrido[3,2-d]pyrimidine-2,4-diamine
PubChem CID166633575
Molecular FormulaC22H28N6O
Molecular Weight392.51 g/mol
Exact Mass392.23
IUPAC Name4-N-(2-methoxyethyl)-6-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrido[3,2-d]pyrimidine-2,4-diamine
SMILESCOCCNc1nc(N)nc2ccc(Cc3ccc(CN4CCCC4)cc3)nc12
InChIInChI=1S/C22H28N6O/c1-29-13-10-24-21-20-19(26-22(23)27-21)9-8-18(25-20)14-16-4-6-17(7-5-16)15-28-11-2-3-12-28/h4-9H,2-3,10-15H2,1H3,(H3,23,24,26,27)
InChIKeyXDIISCIYOKDQQX-UHFFFAOYSA-N
XLogP2.85
TPSA89.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.51
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-N-(2-methoxyethyl)-6-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrido[3,2-d]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(2-methoxyethyl)-6-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrido[3,2-d]pyrimidine-2,4-diamine (CID 166633575) is 4-N-(2-methoxyethyl)-6-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrido[3,2-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(2-methoxyethyl)-6-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrido[3,2-d]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(2-methoxyethyl)-6-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrido[3,2-d]pyrimidine-2,4-diamine is COCCNc1nc(N)nc2ccc(Cc3ccc(CN4CCCC4)cc3)nc12.
What is the InChIKey of 4-N-(2-methoxyethyl)-6-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrido[3,2-d]pyrimidine-2,4-diamine?
The InChIKey is XDIISCIYOKDQQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O/c1-29-13-10-24-21-20-19(26-22(23)27-21)9-8-18(25-20)14-16-4-6-17(7-5-16)15-28-11-2-3-12-28/h4-9H,2-3,10-15H2,1H3,(H3,23,24,26,27).
What are the key properties of 4-N-(2-methoxyethyl)-6-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrido[3,2-d]pyrimidine-2,4-diamine?
4-N-(2-methoxyethyl)-6-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrido[3,2-d]pyrimidine-2,4-diamine has a molecular weight of 392.51 g/mol, XLogP of 2.85, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2-methoxyethyl)-6-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrido[3,2-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 166633575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).