13-[4-[6-[[(E)-2-amino-2-chloroethenyl]amino]-3-chloro-2-fluorophenyl]-6-oxopyrimidin-1-yl]-3-methyl-9-propan-2-yl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one

C30H31Cl2FN8O2 — CID 144897759

About 13-[4-[6-[[(E)-2-amino-2-chloroethenyl]amino]-3-chloro-2-fluorophenyl]-6-oxopyrimidin-1-yl]-3-methyl-9-propan-2-yl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one

13-[4-[6-[[(E)-2-amino-2-chloroethenyl]amino]-3-chloro-2-fluorophenyl]-6-oxopyrimidin-1-yl]-3-methyl-9-propan-2-yl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one (PubChem CID 144897759) has the molecular formula C30H31Cl2FN8O2 and a molecular weight of 625.54 g/mol. Its IUPAC name is 13-[4-[6-[[(E)-2-amino-2-chloroethenyl]amino]-3-chloro-2-fluorophenyl]-6-oxopyrimidin-1-yl]-3-methyl-9-propan-2-yl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one.

Molecular Properties

• Compound Name: 13-[4-[6-[[(E)-2-amino-2-chloroethenyl]amino]-3-chloro-2-fluorophenyl]-6-oxopyrimidin-1-yl]-3-methyl-9-propan-2-yl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
• PubChem CID: 144897759
• Molecular Formula: C30H31Cl2FN8O2
• Molecular Weight: 625.54 g/mol
• Exact Mass: 624.19
• IUPAC Name: 13-[4-[6-[[(E)-2-amino-2-chloroethenyl]amino]-3-chloro-2-fluorophenyl]-6-oxopyrimidin-1-yl]-3-methyl-9-propan-2-yl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
• SMILES: CC(C)C1CCCC(n2cnc(-c3c(N/C=C(\N)Cl)ccc(Cl)c3F)cc2=O)c2cc(ccn2)-c2c(cnn2C)NC1=O
• InChI: InChI=1S/C30H31Cl2FN8O2/c1-16(2)18-5-4-6-24(21-11-17(9-10-35-21)29-23(39-30(18)43)13-38-40(29)3)41-15-37-22(12-26(41)42)27-20(36-14-25(32)34)8-7-19(31)28(27)33/h7-16,18,24,36H,4-6,34H2,1-3H3,(H,39,43)/b25-14-
• InChIKey: QUPKQDSVECGKPK-QFEZKATASA-N
• XLogP: 5.89
• TPSA: 132.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.54
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 13-[4-[6-[[(E)-2-amino-2-chloroethenyl]amino]-3-chloro-2-fluorophenyl]-6-oxopyrimidin-1-yl]-3-methyl-9-propan-2-yl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one?

The IUPAC name of 13-[4-[6-[[(E)-2-amino-2-chloroethenyl]amino]-3-chloro-2-fluorophenyl]-6-oxopyrimidin-1-yl]-3-methyl-9-propan-2-yl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one (CID 144897759) is 13-[4-[6-[[(E)-2-amino-2-chloroethenyl]amino]-3-chloro-2-fluorophenyl]-6-oxopyrimidin-1-yl]-3-methyl-9-propan-2-yl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one.

What is the SMILES notation for 13-[4-[6-[[(E)-2-amino-2-chloroethenyl]amino]-3-chloro-2-fluorophenyl]-6-oxopyrimidin-1-yl]-3-methyl-9-propan-2-yl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one?

The canonical SMILES for 13-[4-[6-[[(E)-2-amino-2-chloroethenyl]amino]-3-chloro-2-fluorophenyl]-6-oxopyrimidin-1-yl]-3-methyl-9-propan-2-yl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one is CC(C)C1CCCC(n2cnc(-c3c(N/C=C(\N)Cl)ccc(Cl)c3F)cc2=O)c2cc(ccn2)-c2c(cnn2C)NC1=O.

What is the InChIKey of 13-[4-[6-[[(E)-2-amino-2-chloroethenyl]amino]-3-chloro-2-fluorophenyl]-6-oxopyrimidin-1-yl]-3-methyl-9-propan-2-yl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one?

The InChIKey is QUPKQDSVECGKPK-QFEZKATASA-N. The full InChI is InChI=1S/C30H31Cl2FN8O2/c1-16(2)18-5-4-6-24(21-11-17(9-10-35-21)29-23(39-30(18)43)13-38-40(29)3)41-15-37-22(12-26(41)42)27-20(36-14-25(32)34)8-7-19(31)28(27)33/h7-16,18,24,36H,4-6,34H2,1-3H3,(H,39,43)/b25-14-.

What are the key properties of 13-[4-[6-[[(E)-2-amino-2-chloroethenyl]amino]-3-chloro-2-fluorophenyl]-6-oxopyrimidin-1-yl]-3-methyl-9-propan-2-yl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one?

13-[4-[6-[[(E)-2-amino-2-chloroethenyl]amino]-3-chloro-2-fluorophenyl]-6-oxopyrimidin-1-yl]-3-methyl-9-propan-2-yl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one has a molecular weight of 625.54 g/mol, XLogP of 5.89, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 13-[4-[6-[[(E)-2-amino-2-chloroethenyl]amino]-3-chloro-2-fluorophenyl]-6-oxopyrimidin-1-yl]-3-methyl-9-propan-2-yl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one is sourced from PubChem (CID 144897759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).