6-[2-[amino-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]amino]-5-chlorophenyl]-3-(2-methyl-2-phenyl-10-azabicyclo[7.3.1]trideca-1(13),9,11-trien-8-yl)pyrimidin-4-one

C32H32ClF3N6O — CID 126537511

IUPAC6-[2-[amino-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]amino]-5-chlorophenyl]-3-(2-methyl-2-phenyl-10-azabicyclo[7.3.1]trideca-1(13),9,11-trien-8-yl)pyrimidin-4-one
SMILESCC1(c2ccccc2)CCCCCC(n2cnc(-c3cc(Cl)ccc3N(N)/C=C(\N)C(F)(F)F)cc2=O)c2cc1ccn2
InChIInChI=1S/C32H32ClF3N6O/c1-31(21-8-4-2-5-9-21)14-7-3-6-10-28(26-16-22(31)13-15-39-26)41-20-40-25(18-30(41)43)24-17-23(33)11-12-27(24)42(38)19-29(37)32(34,35)36/h2,4-5,8-9,11-13,15-20,28H,3,6-7,10,14,37-38H2,1H3/b29-19-
InChIKeyCSZGEONSWAITRW-CEUNXORHSA-N
MW609.10 g/mol
LogP6.86
Rot. Bonds5

About 6-[2-[amino-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]amino]-5-chlorophenyl]-3-(2-methyl-2-phenyl-10-azabicyclo[7.3.1]trideca-1(13),9,11-trien-8-yl)pyrimidin-4-one

6-[2-[amino-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]amino]-5-chlorophenyl]-3-(2-methyl-2-phenyl-10-azabicyclo[7.3.1]trideca-1(13),9,11-trien-8-yl)pyrimidin-4-one (PubChem CID 126537511) has the molecular formula C32H32ClF3N6O and a molecular weight of 609.10 g/mol. Its IUPAC name is 6-[2-[amino-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]amino]-5-chlorophenyl]-3-(2-methyl-2-phenyl-10-azabicyclo[7.3.1]trideca-1(13),9,11-trien-8-yl)pyrimidin-4-one.

Molecular Properties

Compound Name6-[2-[amino-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]amino]-5-chlorophenyl]-3-(2-methyl-2-phenyl-10-azabicyclo[7.3.1]trideca-1(13),9,11-trien-8-yl)pyrimidin-4-one
PubChem CID126537511
Molecular FormulaC32H32ClF3N6O
Molecular Weight609.10 g/mol
Exact Mass608.23
IUPAC Name6-[2-[amino-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]amino]-5-chlorophenyl]-3-(2-methyl-2-phenyl-10-azabicyclo[7.3.1]trideca-1(13),9,11-trien-8-yl)pyrimidin-4-one
SMILESCC1(c2ccccc2)CCCCCC(n2cnc(-c3cc(Cl)ccc3N(N)/C=C(\N)C(F)(F)F)cc2=O)c2cc1ccn2
InChIInChI=1S/C32H32ClF3N6O/c1-31(21-8-4-2-5-9-21)14-7-3-6-10-28(26-16-22(31)13-15-39-26)41-20-40-25(18-30(41)43)24-17-23(33)11-12-27(24)42(38)19-29(37)32(34,35)36/h2,4-5,8-9,11-13,15-20,28H,3,6-7,10,14,37-38H2,1H3/b29-19-
InChIKeyCSZGEONSWAITRW-CEUNXORHSA-N
XLogP6.86
TPSA103.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.10
LogP ≤ 56.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-[2-[amino-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]amino]-5-chlorophenyl]-3-(2-methyl-2-phenyl-10-azabicyclo[7.3.1]trideca-1(13),9,11-trien-8-yl)pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[amino-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]amino]-5-chlorophenyl]-3-(2-methyl-2-phenyl-10-azabicyclo[7.3.1]trideca-1(13),9,11-trien-8-yl)pyrimidin-4-one?
The IUPAC name of 6-[2-[amino-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]amino]-5-chlorophenyl]-3-(2-methyl-2-phenyl-10-azabicyclo[7.3.1]trideca-1(13),9,11-trien-8-yl)pyrimidin-4-one (CID 126537511) is 6-[2-[amino-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]amino]-5-chlorophenyl]-3-(2-methyl-2-phenyl-10-azabicyclo[7.3.1]trideca-1(13),9,11-trien-8-yl)pyrimidin-4-one.
What is the SMILES notation for 6-[2-[amino-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]amino]-5-chlorophenyl]-3-(2-methyl-2-phenyl-10-azabicyclo[7.3.1]trideca-1(13),9,11-trien-8-yl)pyrimidin-4-one?
The canonical SMILES for 6-[2-[amino-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]amino]-5-chlorophenyl]-3-(2-methyl-2-phenyl-10-azabicyclo[7.3.1]trideca-1(13),9,11-trien-8-yl)pyrimidin-4-one is CC1(c2ccccc2)CCCCCC(n2cnc(-c3cc(Cl)ccc3N(N)/C=C(\N)C(F)(F)F)cc2=O)c2cc1ccn2.
What is the InChIKey of 6-[2-[amino-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]amino]-5-chlorophenyl]-3-(2-methyl-2-phenyl-10-azabicyclo[7.3.1]trideca-1(13),9,11-trien-8-yl)pyrimidin-4-one?
The InChIKey is CSZGEONSWAITRW-CEUNXORHSA-N. The full InChI is InChI=1S/C32H32ClF3N6O/c1-31(21-8-4-2-5-9-21)14-7-3-6-10-28(26-16-22(31)13-15-39-26)41-20-40-25(18-30(41)43)24-17-23(33)11-12-27(24)42(38)19-29(37)32(34,35)36/h2,4-5,8-9,11-13,15-20,28H,3,6-7,10,14,37-38H2,1H3/b29-19-.
What are the key properties of 6-[2-[amino-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]amino]-5-chlorophenyl]-3-(2-methyl-2-phenyl-10-azabicyclo[7.3.1]trideca-1(13),9,11-trien-8-yl)pyrimidin-4-one?
6-[2-[amino-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]amino]-5-chlorophenyl]-3-(2-methyl-2-phenyl-10-azabicyclo[7.3.1]trideca-1(13),9,11-trien-8-yl)pyrimidin-4-one has a molecular weight of 609.10 g/mol, XLogP of 6.86, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[amino-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]amino]-5-chlorophenyl]-3-(2-methyl-2-phenyl-10-azabicyclo[7.3.1]trideca-1(13),9,11-trien-8-yl)pyrimidin-4-one is sourced from PubChem (CID 126537511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).