N-[2-(aminomethyl)-4-pyridinyl]-N-[4-[(6-dibenzofuran-4-ylpyrimidin-4-yl)amino]phenyl]-2,2,2-trifluoroacetamide

C30H21F3N6O2 — CID 87216921

IUPACN-[2-(aminomethyl)-4-pyridinyl]-N-[4-[(6-dibenzofuran-4-ylpyrimidin-4-yl)amino]phenyl]-2,2,2-trifluoroacetamide
SMILESNCc1cc(N(C(=O)C(F)(F)F)c2ccc(Nc3cc(-c4cccc5c4oc4ccccc45)ncn3)cc2)ccn1
InChIInChI=1S/C30H21F3N6O2/c31-30(32,33)29(40)39(21-12-13-35-19(14-21)16-34)20-10-8-18(9-11-20)38-27-15-25(36-17-37-27)24-6-3-5-23-22-4-1-2-7-26(22)41-28(23)24/h1-15,17H,16,34H2,(H,36,37,38)
InChIKeyAWUNWTNUSPJWTG-UHFFFAOYSA-N
MW554.53 g/mol
LogP6.87
Rot. Bonds6

About N-[2-(aminomethyl)-4-pyridinyl]-N-[4-[(6-dibenzofuran-4-ylpyrimidin-4-yl)amino]phenyl]-2,2,2-trifluoroacetamide

N-[2-(aminomethyl)-4-pyridinyl]-N-[4-[(6-dibenzofuran-4-ylpyrimidin-4-yl)amino]phenyl]-2,2,2-trifluoroacetamide (PubChem CID 87216921) has the molecular formula C30H21F3N6O2 and a molecular weight of 554.53 g/mol. Its IUPAC name is N-[2-(aminomethyl)-4-pyridinyl]-N-[4-[(6-dibenzofuran-4-ylpyrimidin-4-yl)amino]phenyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[2-(aminomethyl)-4-pyridinyl]-N-[4-[(6-dibenzofuran-4-ylpyrimidin-4-yl)amino]phenyl]-2,2,2-trifluoroacetamide
PubChem CID87216921
Molecular FormulaC30H21F3N6O2
Molecular Weight554.53 g/mol
Exact Mass554.17
IUPAC NameN-[2-(aminomethyl)-4-pyridinyl]-N-[4-[(6-dibenzofuran-4-ylpyrimidin-4-yl)amino]phenyl]-2,2,2-trifluoroacetamide
SMILESNCc1cc(N(C(=O)C(F)(F)F)c2ccc(Nc3cc(-c4cccc5c4oc4ccccc45)ncn3)cc2)ccn1
InChIInChI=1S/C30H21F3N6O2/c31-30(32,33)29(40)39(21-12-13-35-19(14-21)16-34)20-10-8-18(9-11-20)38-27-15-25(36-17-37-27)24-6-3-5-23-22-4-1-2-7-26(22)41-28(23)24/h1-15,17H,16,34H2,(H,36,37,38)
InChIKeyAWUNWTNUSPJWTG-UHFFFAOYSA-N
XLogP6.87
TPSA110.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.53
LogP ≤ 56.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(aminomethyl)-4-pyridinyl]-N-[4-[(6-dibenzofuran-4-ylpyrimidin-4-yl)amino]phenyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[2-(aminomethyl)-4-pyridinyl]-N-[4-[(6-dibenzofuran-4-ylpyrimidin-4-yl)amino]phenyl]-2,2,2-trifluoroacetamide (CID 87216921) is N-[2-(aminomethyl)-4-pyridinyl]-N-[4-[(6-dibenzofuran-4-ylpyrimidin-4-yl)amino]phenyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[2-(aminomethyl)-4-pyridinyl]-N-[4-[(6-dibenzofuran-4-ylpyrimidin-4-yl)amino]phenyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[2-(aminomethyl)-4-pyridinyl]-N-[4-[(6-dibenzofuran-4-ylpyrimidin-4-yl)amino]phenyl]-2,2,2-trifluoroacetamide is NCc1cc(N(C(=O)C(F)(F)F)c2ccc(Nc3cc(-c4cccc5c4oc4ccccc45)ncn3)cc2)ccn1.
What is the InChIKey of N-[2-(aminomethyl)-4-pyridinyl]-N-[4-[(6-dibenzofuran-4-ylpyrimidin-4-yl)amino]phenyl]-2,2,2-trifluoroacetamide?
The InChIKey is AWUNWTNUSPJWTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21F3N6O2/c31-30(32,33)29(40)39(21-12-13-35-19(14-21)16-34)20-10-8-18(9-11-20)38-27-15-25(36-17-37-27)24-6-3-5-23-22-4-1-2-7-26(22)41-28(23)24/h1-15,17H,16,34H2,(H,36,37,38).
What are the key properties of N-[2-(aminomethyl)-4-pyridinyl]-N-[4-[(6-dibenzofuran-4-ylpyrimidin-4-yl)amino]phenyl]-2,2,2-trifluoroacetamide?
N-[2-(aminomethyl)-4-pyridinyl]-N-[4-[(6-dibenzofuran-4-ylpyrimidin-4-yl)amino]phenyl]-2,2,2-trifluoroacetamide has a molecular weight of 554.53 g/mol, XLogP of 6.87, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(aminomethyl)-4-pyridinyl]-N-[4-[(6-dibenzofuran-4-ylpyrimidin-4-yl)amino]phenyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 87216921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).