6-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-3-[1-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)-1-oxo-3-phenylpropan-2-yl]pyrimidin-4-one

C26H25Cl2N9O2 — CID 139515165

IUPAC6-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-3-[1-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)-1-oxo-3-phenylpropan-2-yl]pyrimidin-4-one
SMILESN/C(Cl)=C\N(N)c1ccc(Cl)cc1-c1cc(=O)n(C(Cc2ccccc2)C(=O)N2CCn3ncnc3C2)cn1
InChIInChI=1S/C26H25Cl2N9O2/c27-18-6-7-21(36(30)13-23(28)29)19(11-18)20-12-25(38)35(16-32-20)22(10-17-4-2-1-3-5-17)26(39)34-8-9-37-24(14-34)31-15-33-37/h1-7,11-13,15-16,22H,8-10,14,29-30H2/b23-13-
InChIKeyPKFHJOIBLKQBCO-QRVIBDJDSA-N
MW566.45 g/mol
LogP2.66
Rot. Bonds7

About 6-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-3-[1-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)-1-oxo-3-phenylpropan-2-yl]pyrimidin-4-one

6-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-3-[1-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)-1-oxo-3-phenylpropan-2-yl]pyrimidin-4-one (PubChem CID 139515165) has the molecular formula C26H25Cl2N9O2 and a molecular weight of 566.45 g/mol. Its IUPAC name is 6-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-3-[1-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)-1-oxo-3-phenylpropan-2-yl]pyrimidin-4-one.

Molecular Properties

Compound Name6-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-3-[1-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)-1-oxo-3-phenylpropan-2-yl]pyrimidin-4-one
PubChem CID139515165
Molecular FormulaC26H25Cl2N9O2
Molecular Weight566.45 g/mol
Exact Mass565.15
IUPAC Name6-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-3-[1-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)-1-oxo-3-phenylpropan-2-yl]pyrimidin-4-one
SMILESN/C(Cl)=C\N(N)c1ccc(Cl)cc1-c1cc(=O)n(C(Cc2ccccc2)C(=O)N2CCn3ncnc3C2)cn1
InChIInChI=1S/C26H25Cl2N9O2/c27-18-6-7-21(36(30)13-23(28)29)19(11-18)20-12-25(38)35(16-32-20)22(10-17-4-2-1-3-5-17)26(39)34-8-9-37-24(14-34)31-15-33-37/h1-7,11-13,15-16,22H,8-10,14,29-30H2/b23-13-
InChIKeyPKFHJOIBLKQBCO-QRVIBDJDSA-N
XLogP2.66
TPSA141.19 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.45
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-3-[1-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)-1-oxo-3-phenylpropan-2-yl]pyrimidin-4-one?
The IUPAC name of 6-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-3-[1-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)-1-oxo-3-phenylpropan-2-yl]pyrimidin-4-one (CID 139515165) is 6-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-3-[1-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)-1-oxo-3-phenylpropan-2-yl]pyrimidin-4-one.
What is the SMILES notation for 6-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-3-[1-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)-1-oxo-3-phenylpropan-2-yl]pyrimidin-4-one?
The canonical SMILES for 6-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-3-[1-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)-1-oxo-3-phenylpropan-2-yl]pyrimidin-4-one is N/C(Cl)=C\N(N)c1ccc(Cl)cc1-c1cc(=O)n(C(Cc2ccccc2)C(=O)N2CCn3ncnc3C2)cn1.
What is the InChIKey of 6-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-3-[1-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)-1-oxo-3-phenylpropan-2-yl]pyrimidin-4-one?
The InChIKey is PKFHJOIBLKQBCO-QRVIBDJDSA-N. The full InChI is InChI=1S/C26H25Cl2N9O2/c27-18-6-7-21(36(30)13-23(28)29)19(11-18)20-12-25(38)35(16-32-20)22(10-17-4-2-1-3-5-17)26(39)34-8-9-37-24(14-34)31-15-33-37/h1-7,11-13,15-16,22H,8-10,14,29-30H2/b23-13-.
What are the key properties of 6-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-3-[1-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)-1-oxo-3-phenylpropan-2-yl]pyrimidin-4-one?
6-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-3-[1-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)-1-oxo-3-phenylpropan-2-yl]pyrimidin-4-one has a molecular weight of 566.45 g/mol, XLogP of 2.66, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-3-[1-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)-1-oxo-3-phenylpropan-2-yl]pyrimidin-4-one is sourced from PubChem (CID 139515165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).