14-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-10-methyl-3,5,8-triazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-9-one

C29H28Cl2N8O2 — CID 135192439

About 14-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-10-methyl-3,5,8-triazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-9-one

14-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-10-methyl-3,5,8-triazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-9-one (PubChem CID 135192439) has the molecular formula C29H28Cl2N8O2 and a molecular weight of 591.50 g/mol. Its IUPAC name is 14-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-10-methyl-3,5,8-triazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-9-one.

Molecular Properties

• Compound Name: 14-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-10-methyl-3,5,8-triazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-9-one
• PubChem CID: 135192439
• Molecular Formula: C29H28Cl2N8O2
• Molecular Weight: 591.50 g/mol
• Exact Mass: 590.17
• IUPAC Name: 14-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-10-methyl-3,5,8-triazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-9-one
• SMILES: CC1CCCC(n2cnc(-c3cc(Cl)ccc3N(N)/C=C(\N)Cl)cc2=O)c2cccc(c2)-c2ncncc2NC1=O
• InChI: InChI=1S/C29H28Cl2N8O2/c1-17-4-2-7-24(18-5-3-6-19(10-18)28-23(37-29(17)41)13-34-15-35-28)38-16-36-22(12-27(38)40)21-11-20(30)8-9-25(21)39(33)14-26(31)32/h3,5-6,8-17,24H,2,4,7,32-33H2,1H3,(H,37,41)/b26-14-
• InChIKey: PHTWUKYCJPVSPF-WGARJPEWSA-N
• XLogP: 5.05
• TPSA: 145.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.50
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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'}

Frequently Asked Questions

What is the IUPAC name of 14-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-10-methyl-3,5,8-triazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-9-one?

The IUPAC name of 14-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-10-methyl-3,5,8-triazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-9-one (CID 135192439) is 14-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-10-methyl-3,5,8-triazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-9-one.

What is the SMILES notation for 14-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-10-methyl-3,5,8-triazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-9-one?

The canonical SMILES for 14-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-10-methyl-3,5,8-triazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-9-one is CC1CCCC(n2cnc(-c3cc(Cl)ccc3N(N)/C=C(\N)Cl)cc2=O)c2cccc(c2)-c2ncncc2NC1=O.

What is the InChIKey of 14-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-10-methyl-3,5,8-triazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-9-one?

The InChIKey is PHTWUKYCJPVSPF-WGARJPEWSA-N. The full InChI is InChI=1S/C29H28Cl2N8O2/c1-17-4-2-7-24(18-5-3-6-19(10-18)28-23(37-29(17)41)13-34-15-35-28)38-16-36-22(12-27(38)40)21-11-20(30)8-9-25(21)39(33)14-26(31)32/h3,5-6,8-17,24H,2,4,7,32-33H2,1H3,(H,37,41)/b26-14-.

What are the key properties of 14-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-10-methyl-3,5,8-triazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-9-one?

14-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-10-methyl-3,5,8-triazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-9-one has a molecular weight of 591.50 g/mol, XLogP of 5.05, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-10-methyl-3,5,8-triazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-9-one is sourced from PubChem (CID 135192439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).