1-N-ethyl-2-N-[2-[(4-morpholin-4-ylphenyl)methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]benzene-1,2-diamine

C25H28N6O — CID 147839754

IUPAC1-N-ethyl-2-N-[2-[(4-morpholin-4-ylphenyl)methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]benzene-1,2-diamine
SMILESCCNc1ccccc1Nc1nc(Cc2ccc(N3CCOCC3)cc2)nc2cc[nH]c12
InChIInChI=1S/C25H28N6O/c1-2-26-20-5-3-4-6-21(20)29-25-24-22(11-12-27-24)28-23(30-25)17-18-7-9-19(10-8-18)31-13-15-32-16-14-31/h3-12,26-27H,2,13-17H2,1H3,(H,28,29,30)
InChIKeyHSSVXHNYCAMGED-UHFFFAOYSA-N
MW428.54 g/mol
LogP4.56
Rot. Bonds7

About 1-N-ethyl-2-N-[2-[(4-morpholin-4-ylphenyl)methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]benzene-1,2-diamine

1-N-ethyl-2-N-[2-[(4-morpholin-4-ylphenyl)methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]benzene-1,2-diamine (PubChem CID 147839754) has the molecular formula C25H28N6O and a molecular weight of 428.54 g/mol. Its IUPAC name is 1-N-ethyl-2-N-[2-[(4-morpholin-4-ylphenyl)methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]benzene-1,2-diamine.

Molecular Properties

Compound Name1-N-ethyl-2-N-[2-[(4-morpholin-4-ylphenyl)methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]benzene-1,2-diamine
PubChem CID147839754
Molecular FormulaC25H28N6O
Molecular Weight428.54 g/mol
Exact Mass428.23
IUPAC Name1-N-ethyl-2-N-[2-[(4-morpholin-4-ylphenyl)methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]benzene-1,2-diamine
SMILESCCNc1ccccc1Nc1nc(Cc2ccc(N3CCOCC3)cc2)nc2cc[nH]c12
InChIInChI=1S/C25H28N6O/c1-2-26-20-5-3-4-6-21(20)29-25-24-22(11-12-27-24)28-23(30-25)17-18-7-9-19(10-8-18)31-13-15-32-16-14-31/h3-12,26-27H,2,13-17H2,1H3,(H,28,29,30)
InChIKeyHSSVXHNYCAMGED-UHFFFAOYSA-N
XLogP4.56
TPSA78.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N-ethyl-2-N-[2-[(4-morpholin-4-ylphenyl)methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]benzene-1,2-diamine?
The IUPAC name of 1-N-ethyl-2-N-[2-[(4-morpholin-4-ylphenyl)methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]benzene-1,2-diamine (CID 147839754) is 1-N-ethyl-2-N-[2-[(4-morpholin-4-ylphenyl)methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]benzene-1,2-diamine.
What is the SMILES notation for 1-N-ethyl-2-N-[2-[(4-morpholin-4-ylphenyl)methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]benzene-1,2-diamine?
The canonical SMILES for 1-N-ethyl-2-N-[2-[(4-morpholin-4-ylphenyl)methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]benzene-1,2-diamine is CCNc1ccccc1Nc1nc(Cc2ccc(N3CCOCC3)cc2)nc2cc[nH]c12.
What is the InChIKey of 1-N-ethyl-2-N-[2-[(4-morpholin-4-ylphenyl)methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]benzene-1,2-diamine?
The InChIKey is HSSVXHNYCAMGED-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O/c1-2-26-20-5-3-4-6-21(20)29-25-24-22(11-12-27-24)28-23(30-25)17-18-7-9-19(10-8-18)31-13-15-32-16-14-31/h3-12,26-27H,2,13-17H2,1H3,(H,28,29,30).
What are the key properties of 1-N-ethyl-2-N-[2-[(4-morpholin-4-ylphenyl)methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]benzene-1,2-diamine?
1-N-ethyl-2-N-[2-[(4-morpholin-4-ylphenyl)methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]benzene-1,2-diamine has a molecular weight of 428.54 g/mol, XLogP of 4.56, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-ethyl-2-N-[2-[(4-morpholin-4-ylphenyl)methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]benzene-1,2-diamine is sourced from PubChem (CID 147839754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).