6-[6-[amino-[(E)-2-amino-2-chloroethenyl]amino]-3-chloro-2-fluorophenyl]-3-(4-fluoro-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl)pyrimidin-4-one

C30H29Cl2F2N7O — CID 144897702

About 6-[6-[amino-[(E)-2-amino-2-chloroethenyl]amino]-3-chloro-2-fluorophenyl]-3-(4-fluoro-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl)pyrimidin-4-one

6-[6-[amino-[(E)-2-amino-2-chloroethenyl]amino]-3-chloro-2-fluorophenyl]-3-(4-fluoro-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl)pyrimidin-4-one (PubChem CID 144897702) has the molecular formula C30H29Cl2F2N7O and a molecular weight of 612.51 g/mol. Its IUPAC name is 6-[6-[amino-[(E)-2-amino-2-chloroethenyl]amino]-3-chloro-2-fluorophenyl]-3-(4-fluoro-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl)pyrimidin-4-one.

Molecular Properties

• Compound Name: 6-[6-[amino-[(E)-2-amino-2-chloroethenyl]amino]-3-chloro-2-fluorophenyl]-3-(4-fluoro-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl)pyrimidin-4-one
• PubChem CID: 144897702
• Molecular Formula: C30H29Cl2F2N7O
• Molecular Weight: 612.51 g/mol
• Exact Mass: 611.18
• IUPAC Name: 6-[6-[amino-[(E)-2-amino-2-chloroethenyl]amino]-3-chloro-2-fluorophenyl]-3-(4-fluoro-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl)pyrimidin-4-one
• SMILES: CC1CCCC(n2cnc(-c3c(N(N)/C=C(\N)Cl)ccc(Cl)c3F)cc2=O)c2cc(ccn2)-c2cc(F)ccc2NC1
• InChI: InChI=1S/C30H29Cl2F2N7O/c1-17-3-2-4-25(23-11-18(9-10-37-23)20-12-19(33)5-7-22(20)38-14-17)40-16-39-24(13-28(40)42)29-26(41(36)15-27(32)35)8-6-21(31)30(29)34/h5-13,15-17,25,38H,2-4,14,35-36H2,1H3/b27-15-
• InChIKey: AFYGAPVISFTUGT-DICXZTSXSA-N
• XLogP: 6.40
• TPSA: 115.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.51
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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 6-[6-[amino-[(E)-2-amino-2-chloroethenyl]amino]-3-chloro-2-fluorophenyl]-3-(4-fluoro-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl)pyrimidin-4-one?

The IUPAC name of 6-[6-[amino-[(E)-2-amino-2-chloroethenyl]amino]-3-chloro-2-fluorophenyl]-3-(4-fluoro-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl)pyrimidin-4-one (CID 144897702) is 6-[6-[amino-[(E)-2-amino-2-chloroethenyl]amino]-3-chloro-2-fluorophenyl]-3-(4-fluoro-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl)pyrimidin-4-one.

What is the SMILES notation for 6-[6-[amino-[(E)-2-amino-2-chloroethenyl]amino]-3-chloro-2-fluorophenyl]-3-(4-fluoro-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl)pyrimidin-4-one?

The canonical SMILES for 6-[6-[amino-[(E)-2-amino-2-chloroethenyl]amino]-3-chloro-2-fluorophenyl]-3-(4-fluoro-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl)pyrimidin-4-one is CC1CCCC(n2cnc(-c3c(N(N)/C=C(\N)Cl)ccc(Cl)c3F)cc2=O)c2cc(ccn2)-c2cc(F)ccc2NC1.

What is the InChIKey of 6-[6-[amino-[(E)-2-amino-2-chloroethenyl]amino]-3-chloro-2-fluorophenyl]-3-(4-fluoro-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl)pyrimidin-4-one?

The InChIKey is AFYGAPVISFTUGT-DICXZTSXSA-N. The full InChI is InChI=1S/C30H29Cl2F2N7O/c1-17-3-2-4-25(23-11-18(9-10-37-23)20-12-19(33)5-7-22(20)38-14-17)40-16-39-24(13-28(40)42)29-26(41(36)15-27(32)35)8-6-21(31)30(29)34/h5-13,15-17,25,38H,2-4,14,35-36H2,1H3/b27-15-.

What are the key properties of 6-[6-[amino-[(E)-2-amino-2-chloroethenyl]amino]-3-chloro-2-fluorophenyl]-3-(4-fluoro-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl)pyrimidin-4-one?

6-[6-[amino-[(E)-2-amino-2-chloroethenyl]amino]-3-chloro-2-fluorophenyl]-3-(4-fluoro-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl)pyrimidin-4-one has a molecular weight of 612.51 g/mol, XLogP of 6.40, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[6-[amino-[(E)-2-amino-2-chloroethenyl]amino]-3-chloro-2-fluorophenyl]-3-(4-fluoro-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl)pyrimidin-4-one is sourced from PubChem (CID 144897702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).