[4-[[2-(3-amino-2-methylphenyl)-7H-purin-6-yl]amino]phenyl]-morpholin-4-ylmethanone

C23H23N7O2 — CID 90656072

IUPAC[4-[[2-(3-amino-2-methylphenyl)-7H-purin-6-yl]amino]phenyl]-morpholin-4-ylmethanone
SMILESCc1c(N)cccc1-c1nc(Nc2ccc(C(=O)N3CCOCC3)cc2)c2[nH]cnc2n1
InChIInChI=1S/C23H23N7O2/c1-14-17(3-2-4-18(14)24)20-28-21-19(25-13-26-21)22(29-20)27-16-7-5-15(6-8-16)23(31)30-9-11-32-12-10-30/h2-8,13H,9-12,24H2,1H3,(H2,25,26,27,28,29)
InChIKeyAOGMMPLPRHJTED-UHFFFAOYSA-N
MW429.48 g/mol
LogP3.13
Rot. Bonds4

About [4-[[2-(3-amino-2-methylphenyl)-7H-purin-6-yl]amino]phenyl]-morpholin-4-ylmethanone

[4-[[2-(3-amino-2-methylphenyl)-7H-purin-6-yl]amino]phenyl]-morpholin-4-ylmethanone (PubChem CID 90656072) has the molecular formula C23H23N7O2 and a molecular weight of 429.48 g/mol. Its IUPAC name is [4-[[2-(3-amino-2-methylphenyl)-7H-purin-6-yl]amino]phenyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[4-[[2-(3-amino-2-methylphenyl)-7H-purin-6-yl]amino]phenyl]-morpholin-4-ylmethanone
PubChem CID90656072
Molecular FormulaC23H23N7O2
Molecular Weight429.48 g/mol
Exact Mass429.19
IUPAC Name[4-[[2-(3-amino-2-methylphenyl)-7H-purin-6-yl]amino]phenyl]-morpholin-4-ylmethanone
SMILESCc1c(N)cccc1-c1nc(Nc2ccc(C(=O)N3CCOCC3)cc2)c2[nH]cnc2n1
InChIInChI=1S/C23H23N7O2/c1-14-17(3-2-4-18(14)24)20-28-21-19(25-13-26-21)22(29-20)27-16-7-5-15(6-8-16)23(31)30-9-11-32-12-10-30/h2-8,13H,9-12,24H2,1H3,(H2,25,26,27,28,29)
InChIKeyAOGMMPLPRHJTED-UHFFFAOYSA-N
XLogP3.13
TPSA122.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[[2-(3-amino-2-methylphenyl)-7H-purin-6-yl]amino]phenyl]-morpholin-4-ylmethanone?
The IUPAC name of [4-[[2-(3-amino-2-methylphenyl)-7H-purin-6-yl]amino]phenyl]-morpholin-4-ylmethanone (CID 90656072) is [4-[[2-(3-amino-2-methylphenyl)-7H-purin-6-yl]amino]phenyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [4-[[2-(3-amino-2-methylphenyl)-7H-purin-6-yl]amino]phenyl]-morpholin-4-ylmethanone?
The canonical SMILES for [4-[[2-(3-amino-2-methylphenyl)-7H-purin-6-yl]amino]phenyl]-morpholin-4-ylmethanone is Cc1c(N)cccc1-c1nc(Nc2ccc(C(=O)N3CCOCC3)cc2)c2[nH]cnc2n1.
What is the InChIKey of [4-[[2-(3-amino-2-methylphenyl)-7H-purin-6-yl]amino]phenyl]-morpholin-4-ylmethanone?
The InChIKey is AOGMMPLPRHJTED-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N7O2/c1-14-17(3-2-4-18(14)24)20-28-21-19(25-13-26-21)22(29-20)27-16-7-5-15(6-8-16)23(31)30-9-11-32-12-10-30/h2-8,13H,9-12,24H2,1H3,(H2,25,26,27,28,29).
What are the key properties of [4-[[2-(3-amino-2-methylphenyl)-7H-purin-6-yl]amino]phenyl]-morpholin-4-ylmethanone?
[4-[[2-(3-amino-2-methylphenyl)-7H-purin-6-yl]amino]phenyl]-morpholin-4-ylmethanone has a molecular weight of 429.48 g/mol, XLogP of 3.13, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-(3-amino-2-methylphenyl)-7H-purin-6-yl]amino]phenyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 90656072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).