13-[4-[2-[amino-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-4-(5-fluoro-2-oxo-1H-pyridin-4-yl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2,5,14,16-pentaen-8-one

C33H29ClF4N10O3 — CID 135192478

About 13-[4-[2-[amino-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-4-(5-fluoro-2-oxo-1H-pyridin-4-yl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2,5,14,16-pentaen-8-one

13-[4-[2-[amino-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-4-(5-fluoro-2-oxo-1H-pyridin-4-yl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2,5,14,16-pentaen-8-one (PubChem CID 135192478) has the molecular formula C33H29ClF4N10O3 and a molecular weight of 725.11 g/mol. Its IUPAC name is 13-[4-[2-[amino-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-4-(5-fluoro-2-oxo-1H-pyridin-4-yl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2,5,14,16-pentaen-8-one.

Molecular Properties

• Compound Name: 13-[4-[2-[amino-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-4-(5-fluoro-2-oxo-1H-pyridin-4-yl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2,5,14,16-pentaen-8-one
• PubChem CID: 135192478
• Molecular Formula: C33H29ClF4N10O3
• Molecular Weight: 725.11 g/mol
• Exact Mass: 724.20
• IUPAC Name: 13-[4-[2-[amino-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-4-(5-fluoro-2-oxo-1H-pyridin-4-yl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2,5,14,16-pentaen-8-one
• SMILES: CC1CCCC(n2cnc(-c3cc(Cl)ccc3N(N)/C=C(\N)C(F)(F)F)cc2=O)c2cc(ccn2)-c2nn(-c3cc(=O)[nH]cc3F)cc2NC1=O
• InChI: InChI=1S/C33H29ClF4N10O3/c1-17-3-2-4-26(46-16-43-22(11-30(46)50)20-10-19(34)5-6-25(20)47(40)15-28(39)33(36,37)38)23-9-18(7-8-41-23)31-24(44-32(17)51)14-48(45-31)27-12-29(49)42-13-21(27)35/h5-17,26H,2-4,39-40H2,1H3,(H,42,49)(H,44,51)/b28-15-
• InChIKey: AXHXOQFPAVARFK-MBTHVWNTSA-N
• XLogP: 5.03
• TPSA: 182.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	725.11
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 13-[4-[2-[amino-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-4-(5-fluoro-2-oxo-1H-pyridin-4-yl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2,5,14,16-pentaen-8-one?

The IUPAC name of 13-[4-[2-[amino-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-4-(5-fluoro-2-oxo-1H-pyridin-4-yl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2,5,14,16-pentaen-8-one (CID 135192478) is 13-[4-[2-[amino-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-4-(5-fluoro-2-oxo-1H-pyridin-4-yl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2,5,14,16-pentaen-8-one.

What is the SMILES notation for 13-[4-[2-[amino-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-4-(5-fluoro-2-oxo-1H-pyridin-4-yl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2,5,14,16-pentaen-8-one?

The canonical SMILES for 13-[4-[2-[amino-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-4-(5-fluoro-2-oxo-1H-pyridin-4-yl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2,5,14,16-pentaen-8-one is CC1CCCC(n2cnc(-c3cc(Cl)ccc3N(N)/C=C(\N)C(F)(F)F)cc2=O)c2cc(ccn2)-c2nn(-c3cc(=O)[nH]cc3F)cc2NC1=O.

What is the InChIKey of 13-[4-[2-[amino-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-4-(5-fluoro-2-oxo-1H-pyridin-4-yl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2,5,14,16-pentaen-8-one?

The InChIKey is AXHXOQFPAVARFK-MBTHVWNTSA-N. The full InChI is InChI=1S/C33H29ClF4N10O3/c1-17-3-2-4-26(46-16-43-22(11-30(46)50)20-10-19(34)5-6-25(20)47(40)15-28(39)33(36,37)38)23-9-18(7-8-41-23)31-24(44-32(17)51)14-48(45-31)27-12-29(49)42-13-21(27)35/h5-17,26H,2-4,39-40H2,1H3,(H,42,49)(H,44,51)/b28-15-.

What are the key properties of 13-[4-[2-[amino-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-4-(5-fluoro-2-oxo-1H-pyridin-4-yl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2,5,14,16-pentaen-8-one?

13-[4-[2-[amino-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-4-(5-fluoro-2-oxo-1H-pyridin-4-yl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2,5,14,16-pentaen-8-one has a molecular weight of 725.11 g/mol, XLogP of 5.03, 5 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 13-[4-[2-[amino-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-4-(5-fluoro-2-oxo-1H-pyridin-4-yl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2,5,14,16-pentaen-8-one is sourced from PubChem (CID 135192478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).