N-[4-(13-amino-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaen-8-yl)pyrimidin-2-yl]-2,2,2-trifluoroacetamide

C16H10F3N7O — CID 10270657

IUPACN-[4-(13-amino-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaen-8-yl)pyrimidin-2-yl]-2,2,2-trifluoroacetamide
SMILESC1=CC2=C(N=C1)N3C(=C2C4=NC(=NC=C4)NC(=O)C(F)(F)F)C=CN=C3N
InChIInChI=1S/C16H10F3N7O/c17-16(18,19)13(27)25-15-23-6-3-9(24-15)11-8-2-1-5-21-12(8)26-10(11)4-7-22-14(26)20/h1-7H,(H2,20,22)(H,23,24,25,27)
InChIKeyPHGFMLGVFLZWSD-UHFFFAOYSA-N
MW373.29 g/mol
LogP2.70
Rot. Bonds2

About N-[4-(13-amino-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaen-8-yl)pyrimidin-2-yl]-2,2,2-trifluoroacetamide

N-[4-(13-amino-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaen-8-yl)pyrimidin-2-yl]-2,2,2-trifluoroacetamide (PubChem CID 10270657) has the molecular formula C16H10F3N7O and a molecular weight of 373.29 g/mol. Its IUPAC name is N-[4-(13-amino-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaen-8-yl)pyrimidin-2-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[4-(13-amino-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaen-8-yl)pyrimidin-2-yl]-2,2,2-trifluoroacetamide
PubChem CID10270657
Molecular FormulaC16H10F3N7O
Molecular Weight373.29 g/mol
Exact Mass373.09
IUPAC NameN-[4-(13-amino-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaen-8-yl)pyrimidin-2-yl]-2,2,2-trifluoroacetamide
SMILESC1=CC2=C(N=C1)N3C(=C2C4=NC(=NC=C4)NC(=O)C(F)(F)F)C=CN=C3N
InChIInChI=1S/C16H10F3N7O/c17-16(18,19)13(27)25-15-23-6-3-9(24-15)11-8-2-1-5-21-12(8)26-10(11)4-7-22-14(26)20/h1-7H,(H2,20,22)(H,23,24,25,27)
InChIKeyPHGFMLGVFLZWSD-UHFFFAOYSA-N
XLogP2.70
TPSA111.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms27
Complexity563

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.29
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[4-(13-amino-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaen-8-yl)pyrimidin-2-yl]-2,2,2-trifluoroacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-(13-amino-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaen-8-yl)pyrimidin-2-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[4-(13-amino-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaen-8-yl)pyrimidin-2-yl]-2,2,2-trifluoroacetamide (CID 10270657) is N-[4-(13-amino-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaen-8-yl)pyrimidin-2-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[4-(13-amino-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaen-8-yl)pyrimidin-2-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[4-(13-amino-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaen-8-yl)pyrimidin-2-yl]-2,2,2-trifluoroacetamide is C1=CC2=C(N=C1)N3C(=C2C4=NC(=NC=C4)NC(=O)C(F)(F)F)C=CN=C3N.
What is the InChIKey of N-[4-(13-amino-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaen-8-yl)pyrimidin-2-yl]-2,2,2-trifluoroacetamide?
The InChIKey is PHGFMLGVFLZWSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F3N7O/c17-16(18,19)13(27)25-15-23-6-3-9(24-15)11-8-2-1-5-21-12(8)26-10(11)4-7-22-14(26)20/h1-7H,(H2,20,22)(H,23,24,25,27).
What are the key properties of N-[4-(13-amino-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaen-8-yl)pyrimidin-2-yl]-2,2,2-trifluoroacetamide?
N-[4-(13-amino-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaen-8-yl)pyrimidin-2-yl]-2,2,2-trifluoroacetamide has a molecular weight of 373.29 g/mol, XLogP of 2.70, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(13-amino-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaen-8-yl)pyrimidin-2-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 10270657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).