4-N-(4-morpholin-4-ylphenyl)-6-N-(pyridin-3-ylmethyl)pyrido[3,2-d]pyrimidine-4,6-diamine

C23H23N7O — CID 73386687

IUPAC4-N-(4-morpholin-4-ylphenyl)-6-N-(pyridin-3-ylmethyl)pyrido[3,2-d]pyrimidine-4,6-diamine
SMILESc1cncc(CNc2ccc3ncnc(Nc4ccc(N5CCOCC5)cc4)c3n2)c1
InChIInChI=1S/C23H23N7O/c1-2-17(14-24-9-1)15-25-21-8-7-20-22(29-21)23(27-16-26-20)28-18-3-5-19(6-4-18)30-10-12-31-13-11-30/h1-9,14,16H,10-13,15H2,(H,25,29)(H,26,27,28)
InChIKeyDCLOYUQZPOKYDM-UHFFFAOYSA-N
MW413.49 g/mol
LogP3.61
Rot. Bonds6

About 4-N-(4-morpholin-4-ylphenyl)-6-N-(pyridin-3-ylmethyl)pyrido[3,2-d]pyrimidine-4,6-diamine

4-N-(4-morpholin-4-ylphenyl)-6-N-(pyridin-3-ylmethyl)pyrido[3,2-d]pyrimidine-4,6-diamine (PubChem CID 73386687) has the molecular formula C23H23N7O and a molecular weight of 413.49 g/mol. Its IUPAC name is 4-N-(4-morpholin-4-ylphenyl)-6-N-(pyridin-3-ylmethyl)pyrido[3,2-d]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(4-morpholin-4-ylphenyl)-6-N-(pyridin-3-ylmethyl)pyrido[3,2-d]pyrimidine-4,6-diamine
PubChem CID73386687
Molecular FormulaC23H23N7O
Molecular Weight413.49 g/mol
Exact Mass413.20
IUPAC Name4-N-(4-morpholin-4-ylphenyl)-6-N-(pyridin-3-ylmethyl)pyrido[3,2-d]pyrimidine-4,6-diamine
SMILESc1cncc(CNc2ccc3ncnc(Nc4ccc(N5CCOCC5)cc4)c3n2)c1
InChIInChI=1S/C23H23N7O/c1-2-17(14-24-9-1)15-25-21-8-7-20-22(29-21)23(27-16-26-20)28-18-3-5-19(6-4-18)30-10-12-31-13-11-30/h1-9,14,16H,10-13,15H2,(H,25,29)(H,26,27,28)
InChIKeyDCLOYUQZPOKYDM-UHFFFAOYSA-N
XLogP3.61
TPSA88.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.49
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-N-(4-morpholin-4-ylphenyl)-6-N-(pyridin-3-ylmethyl)pyrido[3,2-d]pyrimidine-4,6-diamine?
The IUPAC name of 4-N-(4-morpholin-4-ylphenyl)-6-N-(pyridin-3-ylmethyl)pyrido[3,2-d]pyrimidine-4,6-diamine (CID 73386687) is 4-N-(4-morpholin-4-ylphenyl)-6-N-(pyridin-3-ylmethyl)pyrido[3,2-d]pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(4-morpholin-4-ylphenyl)-6-N-(pyridin-3-ylmethyl)pyrido[3,2-d]pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(4-morpholin-4-ylphenyl)-6-N-(pyridin-3-ylmethyl)pyrido[3,2-d]pyrimidine-4,6-diamine is c1cncc(CNc2ccc3ncnc(Nc4ccc(N5CCOCC5)cc4)c3n2)c1.
What is the InChIKey of 4-N-(4-morpholin-4-ylphenyl)-6-N-(pyridin-3-ylmethyl)pyrido[3,2-d]pyrimidine-4,6-diamine?
The InChIKey is DCLOYUQZPOKYDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N7O/c1-2-17(14-24-9-1)15-25-21-8-7-20-22(29-21)23(27-16-26-20)28-18-3-5-19(6-4-18)30-10-12-31-13-11-30/h1-9,14,16H,10-13,15H2,(H,25,29)(H,26,27,28).
What are the key properties of 4-N-(4-morpholin-4-ylphenyl)-6-N-(pyridin-3-ylmethyl)pyrido[3,2-d]pyrimidine-4,6-diamine?
4-N-(4-morpholin-4-ylphenyl)-6-N-(pyridin-3-ylmethyl)pyrido[3,2-d]pyrimidine-4,6-diamine has a molecular weight of 413.49 g/mol, XLogP of 3.61, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-morpholin-4-ylphenyl)-6-N-(pyridin-3-ylmethyl)pyrido[3,2-d]pyrimidine-4,6-diamine is sourced from PubChem (CID 73386687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).