13-[4-[2-[[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-3-(difluoromethyl)-9-methyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one

C29H27Cl2F2N7O2 — CID 135192517

About 13-[4-[2-[[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-3-(difluoromethyl)-9-methyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one

13-[4-[2-[[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-3-(difluoromethyl)-9-methyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one (PubChem CID 135192517) has the molecular formula C29H27Cl2F2N7O2 and a molecular weight of 614.48 g/mol. Its IUPAC name is 13-[4-[2-[[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-3-(difluoromethyl)-9-methyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one.

Molecular Properties

• Compound Name: 13-[4-[2-[[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-3-(difluoromethyl)-9-methyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
• PubChem CID: 135192517
• Molecular Formula: C29H27Cl2F2N7O2
• Molecular Weight: 614.48 g/mol
• Exact Mass: 613.16
• IUPAC Name: 13-[4-[2-[[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-3-(difluoromethyl)-9-methyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
• SMILES: CC1CCCC(n2cnc(-c3cc(Cl)ccc3N/C=C(\N)Cl)cc2=O)c2cccc(c2)-c2c(cnn2C(F)F)NC1=O
• InChI: InChI=1S/C29H27Cl2F2N7O2/c1-16-4-2-7-24(17-5-3-6-18(10-17)27-23(38-28(16)42)13-37-40(27)29(32)33)39-15-36-22(12-26(39)41)20-11-19(30)8-9-21(20)35-14-25(31)34/h3,5-6,8-16,24,29,35H,2,4,7,34H2,1H3,(H,38,42)/b25-14-
• InChIKey: RKAXOKRTOVINJD-QFEZKATASA-N
• XLogP: 6.58
• TPSA: 119.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.48
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 13-[4-[2-[[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-3-(difluoromethyl)-9-methyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one?

The IUPAC name of 13-[4-[2-[[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-3-(difluoromethyl)-9-methyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one (CID 135192517) is 13-[4-[2-[[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-3-(difluoromethyl)-9-methyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one.

What is the SMILES notation for 13-[4-[2-[[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-3-(difluoromethyl)-9-methyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one?

The canonical SMILES for 13-[4-[2-[[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-3-(difluoromethyl)-9-methyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one is CC1CCCC(n2cnc(-c3cc(Cl)ccc3N/C=C(\N)Cl)cc2=O)c2cccc(c2)-c2c(cnn2C(F)F)NC1=O.

What is the InChIKey of 13-[4-[2-[[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-3-(difluoromethyl)-9-methyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one?

The InChIKey is RKAXOKRTOVINJD-QFEZKATASA-N. The full InChI is InChI=1S/C29H27Cl2F2N7O2/c1-16-4-2-7-24(17-5-3-6-18(10-17)27-23(38-28(16)42)13-37-40(27)29(32)33)39-15-36-22(12-26(39)41)20-11-19(30)8-9-21(20)35-14-25(31)34/h3,5-6,8-16,24,29,35H,2,4,7,34H2,1H3,(H,38,42)/b25-14-.

What are the key properties of 13-[4-[2-[[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-3-(difluoromethyl)-9-methyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one?

13-[4-[2-[[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-3-(difluoromethyl)-9-methyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one has a molecular weight of 614.48 g/mol, XLogP of 6.58, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 13-[4-[2-[[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-3-(difluoromethyl)-9-methyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one is sourced from PubChem (CID 135192517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).